(8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-6,6,10,14,19,23-hexamethylpentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione

C40H56O3 — CID 163100564

IUPAC(8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-6,6,10,14,19,23-hexamethylpentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione
SMILESCC(=O)CCCC(C)(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/C1=C(C)C[C@H](O)CC1(C)C
InChIInChI=1S/C40H56O3/c1-30(18-13-20-32(3)23-25-37-34(5)28-36(42)29-40(37,9)10)16-11-12-17-31(2)19-14-21-33(4)24-26-38(43)39(7,8)27-15-22-35(6)41/h11-14,16-21,23-26,36,42H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m0/s1
InChIKeyDSSJLYAIYPLGLX-GMKWGACXSA-N
MW584.89 g/mol
LogP10.40
Rot. Bonds15

About (8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-6,6,10,14,19,23-hexamethylpentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione

(8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-6,6,10,14,19,23-hexamethylpentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione (PubChem CID 163100564) has the molecular formula C40H56O3 and a molecular weight of 584.89 g/mol. Its IUPAC name is (8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-6,6,10,14,19,23-hexamethylpentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione.

Molecular Properties

Compound Name(8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-6,6,10,14,19,23-hexamethylpentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione
PubChem CID163100564
Molecular FormulaC40H56O3
Molecular Weight584.89 g/mol
Exact Mass584.42
IUPAC Name(8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-6,6,10,14,19,23-hexamethylpentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione
SMILESCC(=O)CCCC(C)(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/C1=C(C)C[C@H](O)CC1(C)C
InChIInChI=1S/C40H56O3/c1-30(18-13-20-32(3)23-25-37-34(5)28-36(42)29-40(37,9)10)16-11-12-17-31(2)19-14-21-33(4)24-26-38(43)39(7,8)27-15-22-35(6)41/h11-14,16-21,23-26,36,42H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m0/s1
InChIKeyDSSJLYAIYPLGLX-GMKWGACXSA-N
XLogP10.40
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.89
LogP ≤ 510.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-6,6,10,14,19,23-hexamethylpentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-6,6,10,14,19,23-hexamethylpentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione?
The IUPAC name of (8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-6,6,10,14,19,23-hexamethylpentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione (CID 163100564) is (8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-6,6,10,14,19,23-hexamethylpentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione.
What is the SMILES notation for (8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-6,6,10,14,19,23-hexamethylpentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione?
The canonical SMILES for (8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-6,6,10,14,19,23-hexamethylpentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione is CC(=O)CCCC(C)(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/C1=C(C)C[C@H](O)CC1(C)C.
What is the InChIKey of (8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-6,6,10,14,19,23-hexamethylpentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione?
The InChIKey is DSSJLYAIYPLGLX-GMKWGACXSA-N. The full InChI is InChI=1S/C40H56O3/c1-30(18-13-20-32(3)23-25-37-34(5)28-36(42)29-40(37,9)10)16-11-12-17-31(2)19-14-21-33(4)24-26-38(43)39(7,8)27-15-22-35(6)41/h11-14,16-21,23-26,36,42H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m0/s1.
What are the key properties of (8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-6,6,10,14,19,23-hexamethylpentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione?
(8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-6,6,10,14,19,23-hexamethylpentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione has a molecular weight of 584.89 g/mol, XLogP of 10.40, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-6,6,10,14,19,23-hexamethylpentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione is sourced from PubChem (CID 163100564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).