(2Z,4E,6E,8E,10E,12E,14E,16E,18E,20E)-21-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-6,10,15,19-tetramethyl-2-(4-methylpent-3-enyl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenal

C40H54O2 — CID 87443474

IUPAC(2Z,4E,6E,8E,10E,12E,14E,16E,18E,20E)-21-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-6,10,15,19-tetramethyl-2-(4-methylpent-3-enyl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenal
SMILESCC(C)=CCC/C(C=O)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CC(O)CC1(C)C
InChIInChI=1S/C40H54O2/c1-31(2)16-12-24-37(30-41)25-15-23-34(5)21-13-19-32(3)17-10-11-18-33(4)20-14-22-35(6)26-27-39-36(7)28-38(42)29-40(39,8)9/h10-11,13-23,25-27,30,38,42H,12,24,28-29H2,1-9H3/b11-10+,19-13+,20-14+,23-15+,27-26+,32-17+,33-18+,34-21+,35-22+,37-25-
InChIKeyMLUKPOIWSTVUNY-GOVLNQEPSA-N
MW566.87 g/mol
LogP10.92
Rot. Bonds14

About (2Z,4E,6E,8E,10E,12E,14E,16E,18E,20E)-21-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-6,10,15,19-tetramethyl-2-(4-methylpent-3-enyl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenal

(2Z,4E,6E,8E,10E,12E,14E,16E,18E,20E)-21-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-6,10,15,19-tetramethyl-2-(4-methylpent-3-enyl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenal (PubChem CID 87443474) has the molecular formula C40H54O2 and a molecular weight of 566.87 g/mol. Its IUPAC name is (2Z,4E,6E,8E,10E,12E,14E,16E,18E,20E)-21-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-6,10,15,19-tetramethyl-2-(4-methylpent-3-enyl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenal.

Molecular Properties

Compound Name(2Z,4E,6E,8E,10E,12E,14E,16E,18E,20E)-21-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-6,10,15,19-tetramethyl-2-(4-methylpent-3-enyl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenal
PubChem CID87443474
Molecular FormulaC40H54O2
Molecular Weight566.87 g/mol
Exact Mass566.41
IUPAC Name(2Z,4E,6E,8E,10E,12E,14E,16E,18E,20E)-21-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-6,10,15,19-tetramethyl-2-(4-methylpent-3-enyl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenal
SMILESCC(C)=CCC/C(C=O)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CC(O)CC1(C)C
InChIInChI=1S/C40H54O2/c1-31(2)16-12-24-37(30-41)25-15-23-34(5)21-13-19-32(3)17-10-11-18-33(4)20-14-22-35(6)26-27-39-36(7)28-38(42)29-40(39,8)9/h10-11,13-23,25-27,30,38,42H,12,24,28-29H2,1-9H3/b11-10+,19-13+,20-14+,23-15+,27-26+,32-17+,33-18+,34-21+,35-22+,37-25-
InChIKeyMLUKPOIWSTVUNY-GOVLNQEPSA-N
XLogP10.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.87
LogP ≤ 510.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2Z,4E,6E,8E,10E,12E,14E,16E,18E,20E)-21-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-6,10,15,19-tetramethyl-2-(4-methylpent-3-enyl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenal with MolForge

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Related Compounds

13-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal
CID 72745545
(1R)-4-[(1E,3Z,5E,7Z,9E,11Z,13E,15Z,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 21159705
4-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl)-3,5,5-trimethylcyclohex-3-en-1-ol
CID 155908461
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19Z,21Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 101480823
(2E,4E,6E,8Z)-9-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenal
CID 124934186
ethene;4-[(1E,3E,5E,7E,9E,11E,13E,15Z,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 157488315
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-one
CID 102038464
4-[(1E,3Z,5E,7E,9E,11Z)-13-hydroxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 131751907
(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,4,6,6-tetramethylcyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol
CID 58776156
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethylicosa-1,3,5,7,9,11,13,15,17-nonaen-19-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 11330803
(1R)-4-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 122174101
4-(24-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl)-3,5,5-trimethylcyclohex-3-en-1-ol
CID 73229462

Frequently Asked Questions

What is the IUPAC name of (2Z,4E,6E,8E,10E,12E,14E,16E,18E,20E)-21-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-6,10,15,19-tetramethyl-2-(4-methylpent-3-enyl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenal?
The IUPAC name of (2Z,4E,6E,8E,10E,12E,14E,16E,18E,20E)-21-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-6,10,15,19-tetramethyl-2-(4-methylpent-3-enyl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenal (CID 87443474) is (2Z,4E,6E,8E,10E,12E,14E,16E,18E,20E)-21-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-6,10,15,19-tetramethyl-2-(4-methylpent-3-enyl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenal.
What is the SMILES notation for (2Z,4E,6E,8E,10E,12E,14E,16E,18E,20E)-21-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-6,10,15,19-tetramethyl-2-(4-methylpent-3-enyl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenal?
The canonical SMILES for (2Z,4E,6E,8E,10E,12E,14E,16E,18E,20E)-21-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-6,10,15,19-tetramethyl-2-(4-methylpent-3-enyl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenal is CC(C)=CCC/C(C=O)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CC(O)CC1(C)C.
What is the InChIKey of (2Z,4E,6E,8E,10E,12E,14E,16E,18E,20E)-21-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-6,10,15,19-tetramethyl-2-(4-methylpent-3-enyl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenal?
The InChIKey is MLUKPOIWSTVUNY-GOVLNQEPSA-N. The full InChI is InChI=1S/C40H54O2/c1-31(2)16-12-24-37(30-41)25-15-23-34(5)21-13-19-32(3)17-10-11-18-33(4)20-14-22-35(6)26-27-39-36(7)28-38(42)29-40(39,8)9/h10-11,13-23,25-27,30,38,42H,12,24,28-29H2,1-9H3/b11-10+,19-13+,20-14+,23-15+,27-26+,32-17+,33-18+,34-21+,35-22+,37-25-.
What are the key properties of (2Z,4E,6E,8E,10E,12E,14E,16E,18E,20E)-21-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-6,10,15,19-tetramethyl-2-(4-methylpent-3-enyl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenal?
(2Z,4E,6E,8E,10E,12E,14E,16E,18E,20E)-21-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-6,10,15,19-tetramethyl-2-(4-methylpent-3-enyl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenal has a molecular weight of 566.87 g/mol, XLogP of 10.92, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E,6E,8E,10E,12E,14E,16E,18E,20E)-21-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-6,10,15,19-tetramethyl-2-(4-methylpent-3-enyl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenal is sourced from PubChem (CID 87443474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).