(E)-6-hydroxy-16-(3-hydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadec-9-enoate

C28H47O4- — CID 59271542

IUPAC(E)-6-hydroxy-16-(3-hydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadec-9-enoate
SMILESCC1=C(C)C(O)C=C(CCC(C)CCC/C(C)=C/CCC(C)(O)CCCC(C)C(=O)[O-])C1
InChIInChI=1S/C28H48O4/c1-20(12-8-16-28(6,32)17-9-13-22(3)27(30)31)10-7-11-21(2)14-15-25-18-23(4)24(5)26(29)19-25/h12,19,21-22,26,29,32H,7-11,13-18H2,1-6H3,(H,30,31)/p-1/b20-12+
InChIKeyZRYPZRPQKNBGNY-UDWIEESQSA-M
MW447.68 g/mol
LogP5.63
Rot. Bonds15

About (E)-6-hydroxy-16-(3-hydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadec-9-enoate

(E)-6-hydroxy-16-(3-hydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadec-9-enoate (PubChem CID 59271542) has the molecular formula C28H47O4- and a molecular weight of 447.68 g/mol. Its IUPAC name is (E)-6-hydroxy-16-(3-hydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadec-9-enoate.

Molecular Properties

Compound Name(E)-6-hydroxy-16-(3-hydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadec-9-enoate
PubChem CID59271542
Molecular FormulaC28H47O4-
Molecular Weight447.68 g/mol
Exact Mass447.35
IUPAC Name(E)-6-hydroxy-16-(3-hydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadec-9-enoate
SMILESCC1=C(C)C(O)C=C(CCC(C)CCC/C(C)=C/CCC(C)(O)CCCC(C)C(=O)[O-])C1
InChIInChI=1S/C28H48O4/c1-20(12-8-16-28(6,32)17-9-13-22(3)27(30)31)10-7-11-21(2)14-15-25-18-23(4)24(5)26(29)19-25/h12,19,21-22,26,29,32H,7-11,13-18H2,1-6H3,(H,30,31)/p-1/b20-12+
InChIKeyZRYPZRPQKNBGNY-UDWIEESQSA-M
XLogP5.63
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.68
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-10-hydroxy-2,6,10,14-tetramethyl-16-(2,3,4-trimethylphenyl)hexadec-5-enoate
CID 143728384
(E)-6-hydroxy-2,6,10-trimethyltridec-10-enoate
CID 59229241
(E)-6-hydroxy-16-(3-hydroxy-4,5,6-trimethylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadec-9-enoic acid
CID 129151583
(E)-16-(6-butoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-6-hydroxy-2,6,10,14-tetramethylhexadec-10-enoate
CID 59271489
(E)-17-(6-butoxy-3-hydroxy-4,5-dimethylcyclohexen-1-yl)-7-hydroxy-3,7,11,15-tetramethylheptadec-10-en-2-one
CID 122634722
6-hydroxy-2,6,10-trimethylpentadecanoate
CID 59229455
4-hexoxy-3-[(E)-11-hydroxy-3,7,11-trimethylhexadec-7-enyl]-5,6-dimethylcyclohex-2-en-1-ol
CID 59271513
3-[(E)-7-hydroxy-3,7,11-trimethylhexadec-11-enyl]-5,6-dimethyl-4-phosphanylcyclohex-2-en-1-ol
CID 129151585
(E)-6-hydroxy-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tridec-9-enoate
CID 59271568
6-hydroxy-2,6-dimethylnonanoate
CID 59271392
(E)-6,10-dihydroxy-16-(3-hydroxy-6-methoxy-4,5-dimethylcyclohexa-1,5-dien-1-yl)-2,6,10,14-tetramethylhexadec-2-enoate
CID 163896423
2-[(6E,10E)-3-hydroxy-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-6,10-dienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 54591644

Frequently Asked Questions

What is the IUPAC name of (E)-6-hydroxy-16-(3-hydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadec-9-enoate?
The IUPAC name of (E)-6-hydroxy-16-(3-hydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadec-9-enoate (CID 59271542) is (E)-6-hydroxy-16-(3-hydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadec-9-enoate.
What is the SMILES notation for (E)-6-hydroxy-16-(3-hydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadec-9-enoate?
The canonical SMILES for (E)-6-hydroxy-16-(3-hydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadec-9-enoate is CC1=C(C)C(O)C=C(CCC(C)CCC/C(C)=C/CCC(C)(O)CCCC(C)C(=O)[O-])C1.
What is the InChIKey of (E)-6-hydroxy-16-(3-hydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadec-9-enoate?
The InChIKey is ZRYPZRPQKNBGNY-UDWIEESQSA-M. The full InChI is InChI=1S/C28H48O4/c1-20(12-8-16-28(6,32)17-9-13-22(3)27(30)31)10-7-11-21(2)14-15-25-18-23(4)24(5)26(29)19-25/h12,19,21-22,26,29,32H,7-11,13-18H2,1-6H3,(H,30,31)/p-1/b20-12+.
What are the key properties of (E)-6-hydroxy-16-(3-hydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadec-9-enoate?
(E)-6-hydroxy-16-(3-hydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadec-9-enoate has a molecular weight of 447.68 g/mol, XLogP of 5.63, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-hydroxy-16-(3-hydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadec-9-enoate is sourced from PubChem (CID 59271542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).