(E)-17-(6-butoxy-3-hydroxy-4,5-dimethylcyclohexen-1-yl)-7-hydroxy-3,7,11,15-tetramethylheptadec-10-en-2-one

C33H60O4 — CID 122634722

IUPAC(E)-17-(6-butoxy-3-hydroxy-4,5-dimethylcyclohexen-1-yl)-7-hydroxy-3,7,11,15-tetramethylheptadec-10-en-2-one
SMILESCCCCOC1C(CCC(C)CCC/C(C)=C/CCC(C)(O)CCCC(C)C(C)=O)=CC(O)C(C)C1C
InChIInChI=1S/C33H60O4/c1-9-10-22-37-32-28(6)27(5)31(35)23-30(32)19-18-25(3)15-11-14-24(2)16-12-20-33(8,36)21-13-17-26(4)29(7)34/h16,23,25-28,31-32,35-36H,9-15,17-22H2,1-8H3/b24-16+
InChIKeyODNQQXLTZDDJII-LFVJCYFKSA-N
MW520.84 g/mol
LogP8.20
Rot. Bonds19

About (E)-17-(6-butoxy-3-hydroxy-4,5-dimethylcyclohexen-1-yl)-7-hydroxy-3,7,11,15-tetramethylheptadec-10-en-2-one

(E)-17-(6-butoxy-3-hydroxy-4,5-dimethylcyclohexen-1-yl)-7-hydroxy-3,7,11,15-tetramethylheptadec-10-en-2-one (PubChem CID 122634722) has the molecular formula C33H60O4 and a molecular weight of 520.84 g/mol. Its IUPAC name is (E)-17-(6-butoxy-3-hydroxy-4,5-dimethylcyclohexen-1-yl)-7-hydroxy-3,7,11,15-tetramethylheptadec-10-en-2-one.

Molecular Properties

Compound Name(E)-17-(6-butoxy-3-hydroxy-4,5-dimethylcyclohexen-1-yl)-7-hydroxy-3,7,11,15-tetramethylheptadec-10-en-2-one
PubChem CID122634722
Molecular FormulaC33H60O4
Molecular Weight520.84 g/mol
Exact Mass520.45
IUPAC Name(E)-17-(6-butoxy-3-hydroxy-4,5-dimethylcyclohexen-1-yl)-7-hydroxy-3,7,11,15-tetramethylheptadec-10-en-2-one
SMILESCCCCOC1C(CCC(C)CCC/C(C)=C/CCC(C)(O)CCCC(C)C(C)=O)=CC(O)C(C)C1C
InChIInChI=1S/C33H60O4/c1-9-10-22-37-32-28(6)27(5)31(35)23-30(32)19-18-25(3)15-11-14-24(2)16-12-20-33(8,36)21-13-17-26(4)29(7)34/h16,23,25-28,31-32,35-36H,9-15,17-22H2,1-8H3/b24-16+
InChIKeyODNQQXLTZDDJII-LFVJCYFKSA-N
XLogP8.20
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.84
LogP ≤ 58.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

4-hexoxy-3-[(E)-11-hydroxy-3,7,11-trimethylhexadec-7-enyl]-5,6-dimethylcyclohex-2-en-1-ol
CID 59271513
(E)-6-hydroxy-16-(3-hydroxy-4,5,6-trimethylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadec-9-enoic acid
CID 129151583
3-[(E)-7-hydroxy-3,7,11-trimethylhexadec-11-enyl]-5,6-dimethyl-4-phosphanylcyclohex-2-en-1-ol
CID 129151585
(E)-16-(6-butoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-6-hydroxy-2,6,10,14-tetramethylhexadec-10-enoate
CID 59271489
(5E,9E)-16-(3-hydroxy-4,5-dimethyl-6-phosphanylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoic acid
CID 129151560
(E)-6-hydroxy-16-(3-hydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadec-9-enoate
CID 59271542
(5E,9E)-16-(6-hexoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoic acid
CID 59271286
(E)-16-(4,5-dimethyl-6-octoxycyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-5-enoic acid
CID 59229458
(E)-2,6,10-trimethylpentadec-9-en-6-ol
CID 129151559
3-[(11E,14Z)-7-hydroxy-3,7,11-trimethylhexadeca-11,14-dienyl]-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-ol
CID 70895499
4-ethoxy-5,6-dimethyl-3-(3-methylpentyl)cyclohex-2-en-1-ol
CID 59229163
6-hydroxy-16-(3-hydroxy-4,5-dimethylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadecanoic acid
CID 71146079

Frequently Asked Questions

What is the IUPAC name of (E)-17-(6-butoxy-3-hydroxy-4,5-dimethylcyclohexen-1-yl)-7-hydroxy-3,7,11,15-tetramethylheptadec-10-en-2-one?
The IUPAC name of (E)-17-(6-butoxy-3-hydroxy-4,5-dimethylcyclohexen-1-yl)-7-hydroxy-3,7,11,15-tetramethylheptadec-10-en-2-one (CID 122634722) is (E)-17-(6-butoxy-3-hydroxy-4,5-dimethylcyclohexen-1-yl)-7-hydroxy-3,7,11,15-tetramethylheptadec-10-en-2-one.
What is the SMILES notation for (E)-17-(6-butoxy-3-hydroxy-4,5-dimethylcyclohexen-1-yl)-7-hydroxy-3,7,11,15-tetramethylheptadec-10-en-2-one?
The canonical SMILES for (E)-17-(6-butoxy-3-hydroxy-4,5-dimethylcyclohexen-1-yl)-7-hydroxy-3,7,11,15-tetramethylheptadec-10-en-2-one is CCCCOC1C(CCC(C)CCC/C(C)=C/CCC(C)(O)CCCC(C)C(C)=O)=CC(O)C(C)C1C.
What is the InChIKey of (E)-17-(6-butoxy-3-hydroxy-4,5-dimethylcyclohexen-1-yl)-7-hydroxy-3,7,11,15-tetramethylheptadec-10-en-2-one?
The InChIKey is ODNQQXLTZDDJII-LFVJCYFKSA-N. The full InChI is InChI=1S/C33H60O4/c1-9-10-22-37-32-28(6)27(5)31(35)23-30(32)19-18-25(3)15-11-14-24(2)16-12-20-33(8,36)21-13-17-26(4)29(7)34/h16,23,25-28,31-32,35-36H,9-15,17-22H2,1-8H3/b24-16+.
What are the key properties of (E)-17-(6-butoxy-3-hydroxy-4,5-dimethylcyclohexen-1-yl)-7-hydroxy-3,7,11,15-tetramethylheptadec-10-en-2-one?
(E)-17-(6-butoxy-3-hydroxy-4,5-dimethylcyclohexen-1-yl)-7-hydroxy-3,7,11,15-tetramethylheptadec-10-en-2-one has a molecular weight of 520.84 g/mol, XLogP of 8.20, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-17-(6-butoxy-3-hydroxy-4,5-dimethylcyclohexen-1-yl)-7-hydroxy-3,7,11,15-tetramethylheptadec-10-en-2-one is sourced from PubChem (CID 122634722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).