(E)-10-hydroxy-2,6,10,14-tetramethyl-16-(2,3,4-trimethylphenyl)hexadec-5-enoate

C29H47O3- — CID 143728384

IUPAC(E)-10-hydroxy-2,6,10,14-tetramethyl-16-(2,3,4-trimethylphenyl)hexadec-5-enoate
SMILESC/C(=C\CCC(C)C(=O)[O-])CCCC(C)(O)CCCC(C)CCc1ccc(C)c(C)c1C
InChIInChI=1S/C29H48O3/c1-21(11-8-14-24(4)28(30)31)12-9-19-29(7,32)20-10-13-22(2)15-17-27-18-16-23(3)25(5)26(27)6/h11,16,18,22,24,32H,8-10,12-15,17,19-20H2,1-7H3,(H,30,31)/p-1/b21-11+
InChIKeyFWTMJTSXWBEHIU-SRZZPIQSSA-M
MW443.69 g/mol
LogP6.38
Rot. Bonds15

About (E)-10-hydroxy-2,6,10,14-tetramethyl-16-(2,3,4-trimethylphenyl)hexadec-5-enoate

(E)-10-hydroxy-2,6,10,14-tetramethyl-16-(2,3,4-trimethylphenyl)hexadec-5-enoate (PubChem CID 143728384) has the molecular formula C29H47O3- and a molecular weight of 443.69 g/mol. Its IUPAC name is (E)-10-hydroxy-2,6,10,14-tetramethyl-16-(2,3,4-trimethylphenyl)hexadec-5-enoate.

Molecular Properties

Compound Name(E)-10-hydroxy-2,6,10,14-tetramethyl-16-(2,3,4-trimethylphenyl)hexadec-5-enoate
PubChem CID143728384
Molecular FormulaC29H47O3-
Molecular Weight443.69 g/mol
Exact Mass443.35
IUPAC Name(E)-10-hydroxy-2,6,10,14-tetramethyl-16-(2,3,4-trimethylphenyl)hexadec-5-enoate
SMILESC/C(=C\CCC(C)C(=O)[O-])CCCC(C)(O)CCCC(C)CCc1ccc(C)c(C)c1C
InChIInChI=1S/C29H48O3/c1-21(11-8-14-24(4)28(30)31)12-9-19-29(7,32)20-10-13-22(2)15-17-27-18-16-23(3)25(5)26(27)6/h11,16,18,22,24,32H,8-10,12-15,17,19-20H2,1-7H3,(H,30,31)/p-1/b21-11+
InChIKeyFWTMJTSXWBEHIU-SRZZPIQSSA-M
XLogP6.38
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.69
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2,3-trimethyl-4-[(E)-3,7,11-trimethylhexadec-11-enyl]benzene
CID 143728403
(E)-6-hydroxy-16-(3-hydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadec-9-enoate
CID 59271542
(E)-6-hydroxy-2,6,10-trimethyltridec-10-enoate
CID 59229241
(E)-16-(6-butoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-6-hydroxy-2,6,10,14-tetramethylhexadec-10-enoate
CID 59271489
[2,3-dimethyl-6-[(E)-3,7,11-trimethylhexadec-11-enyl]phenyl]phosphane
CID 129151737
(E)-16-(3,4-dimethylphenyl)-2,6,10,10,14-pentamethylhexadec-5-enal
CID 129151595
(E)-2,6-dimethylnon-5-enoate
CID 59229388
6-hydroxy-2,6,10-trimethylpentadecanoate
CID 59229455
(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-dimethyloctanoate
CID 59271296
(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
(E)-14-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-15-hydroxy-2,6,10-trimethylpentadec-5-enoate
CID 59824213

Frequently Asked Questions

What is the IUPAC name of (E)-10-hydroxy-2,6,10,14-tetramethyl-16-(2,3,4-trimethylphenyl)hexadec-5-enoate?
The IUPAC name of (E)-10-hydroxy-2,6,10,14-tetramethyl-16-(2,3,4-trimethylphenyl)hexadec-5-enoate (CID 143728384) is (E)-10-hydroxy-2,6,10,14-tetramethyl-16-(2,3,4-trimethylphenyl)hexadec-5-enoate.
What is the SMILES notation for (E)-10-hydroxy-2,6,10,14-tetramethyl-16-(2,3,4-trimethylphenyl)hexadec-5-enoate?
The canonical SMILES for (E)-10-hydroxy-2,6,10,14-tetramethyl-16-(2,3,4-trimethylphenyl)hexadec-5-enoate is C/C(=C\CCC(C)C(=O)[O-])CCCC(C)(O)CCCC(C)CCc1ccc(C)c(C)c1C.
What is the InChIKey of (E)-10-hydroxy-2,6,10,14-tetramethyl-16-(2,3,4-trimethylphenyl)hexadec-5-enoate?
The InChIKey is FWTMJTSXWBEHIU-SRZZPIQSSA-M. The full InChI is InChI=1S/C29H48O3/c1-21(11-8-14-24(4)28(30)31)12-9-19-29(7,32)20-10-13-22(2)15-17-27-18-16-23(3)25(5)26(27)6/h11,16,18,22,24,32H,8-10,12-15,17,19-20H2,1-7H3,(H,30,31)/p-1/b21-11+.
What are the key properties of (E)-10-hydroxy-2,6,10,14-tetramethyl-16-(2,3,4-trimethylphenyl)hexadec-5-enoate?
(E)-10-hydroxy-2,6,10,14-tetramethyl-16-(2,3,4-trimethylphenyl)hexadec-5-enoate has a molecular weight of 443.69 g/mol, XLogP of 6.38, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-10-hydroxy-2,6,10,14-tetramethyl-16-(2,3,4-trimethylphenyl)hexadec-5-enoate is sourced from PubChem (CID 143728384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).