(E)-16-(6-butoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-6-hydroxy-2,6,10,14-tetramethylhexadec-10-enoate

C32H55O4- — CID 59271489

IUPAC(E)-16-(6-butoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-6-hydroxy-2,6,10,14-tetramethylhexadec-10-enoate
SMILESCCCCOC1C(CCC(C)CC/C=C(\C)CCCC(C)(O)CCCC(C)C(=O)[O-])=CC=C(C)C1C
InChIInChI=1S/C32H56O4/c1-8-9-23-36-30-28(6)26(4)18-20-29(30)19-17-25(3)14-10-13-24(2)15-11-21-32(7,35)22-12-16-27(5)31(33)34/h13,18,20,25,27-28,30,35H,8-12,14-17,19,21-23H2,1-7H3,(H,33,34)/p-1/b24-13+
InChIKeyPLPCTZMNGMGLID-ZMOGYAJESA-M
MW503.79 g/mol
LogP7.31
Rot. Bonds19

About (E)-16-(6-butoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-6-hydroxy-2,6,10,14-tetramethylhexadec-10-enoate

(E)-16-(6-butoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-6-hydroxy-2,6,10,14-tetramethylhexadec-10-enoate (PubChem CID 59271489) has the molecular formula C32H55O4- and a molecular weight of 503.79 g/mol. Its IUPAC name is (E)-16-(6-butoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-6-hydroxy-2,6,10,14-tetramethylhexadec-10-enoate.

Molecular Properties

Compound Name(E)-16-(6-butoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-6-hydroxy-2,6,10,14-tetramethylhexadec-10-enoate
PubChem CID59271489
Molecular FormulaC32H55O4-
Molecular Weight503.79 g/mol
Exact Mass503.41
IUPAC Name(E)-16-(6-butoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-6-hydroxy-2,6,10,14-tetramethylhexadec-10-enoate
SMILESCCCCOC1C(CCC(C)CC/C=C(\C)CCCC(C)(O)CCCC(C)C(=O)[O-])=CC=C(C)C1C
InChIInChI=1S/C32H56O4/c1-8-9-23-36-30-28(6)26(4)18-20-29(30)19-17-25(3)14-10-13-24(2)15-11-21-32(7,35)22-12-16-27(5)31(33)34/h13,18,20,25,27-28,30,35H,8-12,14-17,19,21-23H2,1-7H3,(H,33,34)/p-1/b24-13+
InChIKeyPLPCTZMNGMGLID-ZMOGYAJESA-M
XLogP7.31
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.79
LogP ≤ 57.31
H-Bond Donors ≤ 51
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

(E)-16-(4,5-dimethyl-6-octoxycyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-5-enoic acid
CID 59229458
(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)-17-(6-butoxy-3-hydroxy-4,5-dimethylcyclohexen-1-yl)-7-hydroxy-3,7,11,15-tetramethylheptadec-10-en-2-one
CID 122634722
4-hexoxy-3-[(E)-11-hydroxy-3,7,11-trimethylhexadec-7-enyl]-5,6-dimethylcyclohex-2-en-1-ol
CID 59271513
(E)-6-hydroxy-2,6,10-trimethyltridec-10-enoate
CID 59229241
(E)-6-hydroxy-16-(3-hydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadec-9-enoate
CID 59271542
(E)-10-hydroxy-2,6,10,14-tetramethyl-16-(2,3,4-trimethylphenyl)hexadec-5-enoate
CID 143728384
1-(3,7-dimethyloctyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene;methane
CID 159115115
3-[(E)-7-hydroxy-3,7,11-trimethylhexadec-11-enyl]-5,6-dimethyl-4-phosphanylcyclohex-2-en-1-ol
CID 129151585
(E)-6-hydroxy-16-(3-hydroxy-4,5,6-trimethylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadec-9-enoic acid
CID 129151583
6-hydroxy-2,6,10-trimethylpentadecanoate
CID 59229455
3-[(11E,14Z)-7-hydroxy-3,7,11-trimethylhexadeca-11,14-dienyl]-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-ol
CID 70895499

Frequently Asked Questions

What is the IUPAC name of (E)-16-(6-butoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-6-hydroxy-2,6,10,14-tetramethylhexadec-10-enoate?
The IUPAC name of (E)-16-(6-butoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-6-hydroxy-2,6,10,14-tetramethylhexadec-10-enoate (CID 59271489) is (E)-16-(6-butoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-6-hydroxy-2,6,10,14-tetramethylhexadec-10-enoate.
What is the SMILES notation for (E)-16-(6-butoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-6-hydroxy-2,6,10,14-tetramethylhexadec-10-enoate?
The canonical SMILES for (E)-16-(6-butoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-6-hydroxy-2,6,10,14-tetramethylhexadec-10-enoate is CCCCOC1C(CCC(C)CC/C=C(\C)CCCC(C)(O)CCCC(C)C(=O)[O-])=CC=C(C)C1C.
What is the InChIKey of (E)-16-(6-butoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-6-hydroxy-2,6,10,14-tetramethylhexadec-10-enoate?
The InChIKey is PLPCTZMNGMGLID-ZMOGYAJESA-M. The full InChI is InChI=1S/C32H56O4/c1-8-9-23-36-30-28(6)26(4)18-20-29(30)19-17-25(3)14-10-13-24(2)15-11-21-32(7,35)22-12-16-27(5)31(33)34/h13,18,20,25,27-28,30,35H,8-12,14-17,19,21-23H2,1-7H3,(H,33,34)/p-1/b24-13+.
What are the key properties of (E)-16-(6-butoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-6-hydroxy-2,6,10,14-tetramethylhexadec-10-enoate?
(E)-16-(6-butoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-6-hydroxy-2,6,10,14-tetramethylhexadec-10-enoate has a molecular weight of 503.79 g/mol, XLogP of 7.31, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-16-(6-butoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-6-hydroxy-2,6,10,14-tetramethylhexadec-10-enoate is sourced from PubChem (CID 59271489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).