2,4,4-trimethyl-3-[(2E,9E,11E,13E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-2,9,11,13,17-pentaenyl]cyclohexa-1,5-dien-1-ol

C40H62O — CID 166593937

IUPAC2,4,4-trimethyl-3-[(2E,9E,11E,13E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-2,9,11,13,17-pentaenyl]cyclohexa-1,5-dien-1-ol
SMILESCC1=C(/C=C/C(C)C/C=C/C(C)=C/C=C/CC(C)CCC/C(C)=C/CC2C(C)=C(O)C=CC2(C)C)C(C)(C)CCC1
InChIInChI=1S/C40H62O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-13,16,18,23-25,27,29,31-32,37,41H,14-15,17,19-22,26,28H2,1-10H3/b12-11+,18-13+,25-23+,30-16+,33-24+
InChIKeyQLBCXVGKZGZEEM-ARNFYKCMSA-N
MW558.94 g/mol
LogP12.73
Rot. Bonds14

About 2,4,4-trimethyl-3-[(2E,9E,11E,13E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-2,9,11,13,17-pentaenyl]cyclohexa-1,5-dien-1-ol

2,4,4-trimethyl-3-[(2E,9E,11E,13E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-2,9,11,13,17-pentaenyl]cyclohexa-1,5-dien-1-ol (PubChem CID 166593937) has the molecular formula C40H62O and a molecular weight of 558.94 g/mol. Its IUPAC name is 2,4,4-trimethyl-3-[(2E,9E,11E,13E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-2,9,11,13,17-pentaenyl]cyclohexa-1,5-dien-1-ol.

Molecular Properties

Compound Name2,4,4-trimethyl-3-[(2E,9E,11E,13E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-2,9,11,13,17-pentaenyl]cyclohexa-1,5-dien-1-ol
PubChem CID166593937
Molecular FormulaC40H62O
Molecular Weight558.94 g/mol
Exact Mass558.48
IUPAC Name2,4,4-trimethyl-3-[(2E,9E,11E,13E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-2,9,11,13,17-pentaenyl]cyclohexa-1,5-dien-1-ol
SMILESCC1=C(/C=C/C(C)C/C=C/C(C)=C/C=C/CC(C)CCC/C(C)=C/CC2C(C)=C(O)C=CC2(C)C)C(C)(C)CCC1
InChIInChI=1S/C40H62O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-13,16,18,23-25,27,29,31-32,37,41H,14-15,17,19-22,26,28H2,1-10H3/b12-11+,18-13+,25-23+,30-16+,33-24+
InChIKeyQLBCXVGKZGZEEM-ARNFYKCMSA-N
XLogP12.73
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.94
LogP ≤ 512.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,4,4-trimethyl-3-[(2E,9E,11E,13E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-2,9,11,13,17-pentaenyl]cyclohexa-1,5-dien-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-3-[(2E,9E,11E,13E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-2,9,11,13,17-pentaenyl]cyclohexa-1,5-dien-1-ol?
The IUPAC name of 2,4,4-trimethyl-3-[(2E,9E,11E,13E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-2,9,11,13,17-pentaenyl]cyclohexa-1,5-dien-1-ol (CID 166593937) is 2,4,4-trimethyl-3-[(2E,9E,11E,13E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-2,9,11,13,17-pentaenyl]cyclohexa-1,5-dien-1-ol.
What is the SMILES notation for 2,4,4-trimethyl-3-[(2E,9E,11E,13E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-2,9,11,13,17-pentaenyl]cyclohexa-1,5-dien-1-ol?
The canonical SMILES for 2,4,4-trimethyl-3-[(2E,9E,11E,13E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-2,9,11,13,17-pentaenyl]cyclohexa-1,5-dien-1-ol is CC1=C(/C=C/C(C)C/C=C/C(C)=C/C=C/CC(C)CCC/C(C)=C/CC2C(C)=C(O)C=CC2(C)C)C(C)(C)CCC1.
What is the InChIKey of 2,4,4-trimethyl-3-[(2E,9E,11E,13E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-2,9,11,13,17-pentaenyl]cyclohexa-1,5-dien-1-ol?
The InChIKey is QLBCXVGKZGZEEM-ARNFYKCMSA-N. The full InChI is InChI=1S/C40H62O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-13,16,18,23-25,27,29,31-32,37,41H,14-15,17,19-22,26,28H2,1-10H3/b12-11+,18-13+,25-23+,30-16+,33-24+.
What are the key properties of 2,4,4-trimethyl-3-[(2E,9E,11E,13E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-2,9,11,13,17-pentaenyl]cyclohexa-1,5-dien-1-ol?
2,4,4-trimethyl-3-[(2E,9E,11E,13E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-2,9,11,13,17-pentaenyl]cyclohexa-1,5-dien-1-ol has a molecular weight of 558.94 g/mol, XLogP of 12.73, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-3-[(2E,9E,11E,13E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-2,9,11,13,17-pentaenyl]cyclohexa-1,5-dien-1-ol is sourced from PubChem (CID 166593937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).