(E)-6,10-dihydroxy-2,6,10-trimethylpentadec-2-enoate

C18H33O4- — CID 59271430

IUPAC(E)-6,10-dihydroxy-2,6,10-trimethylpentadec-2-enoate
SMILESCCCCCC(C)(O)CCCC(C)(O)CC/C=C(\C)C(=O)[O-]
InChIInChI=1S/C18H34O4/c1-5-6-7-11-17(3,21)13-9-14-18(4,22)12-8-10-15(2)16(19)20/h10,21-22H,5-9,11-14H2,1-4H3,(H,19,20)/p-1/b15-10+
InChIKeyZXEPEIKSHGYLGY-XNTDXEJSSA-M
MW313.46 g/mol
LogP2.72
Rot. Bonds12

About (E)-6,10-dihydroxy-2,6,10-trimethylpentadec-2-enoate

(E)-6,10-dihydroxy-2,6,10-trimethylpentadec-2-enoate (PubChem CID 59271430) has the molecular formula C18H33O4- and a molecular weight of 313.46 g/mol. Its IUPAC name is (E)-6,10-dihydroxy-2,6,10-trimethylpentadec-2-enoate.

Molecular Properties

Compound Name(E)-6,10-dihydroxy-2,6,10-trimethylpentadec-2-enoate
PubChem CID59271430
Molecular FormulaC18H33O4-
Molecular Weight313.46 g/mol
Exact Mass313.24
IUPAC Name(E)-6,10-dihydroxy-2,6,10-trimethylpentadec-2-enoate
SMILESCCCCCC(C)(O)CCCC(C)(O)CC/C=C(\C)C(=O)[O-]
InChIInChI=1S/C18H34O4/c1-5-6-7-11-17(3,21)13-9-14-18(4,22)12-8-10-15(2)16(19)20/h10,21-22H,5-9,11-14H2,1-4H3,(H,19,20)/p-1/b15-10+
InChIKeyZXEPEIKSHGYLGY-XNTDXEJSSA-M
XLogP2.72
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6,10-dihydroxy-2,6,10-trimethylpentadecanoate
CID 59229283
13-methylheptacosan-13-ol
CID 87343529
4-hydroxy-4-methyltetradecan-2-one
CID 174972394
(E)-2,6,10-trimethylpentadec-9-en-6-ol
CID 129151559
(E)-2-methylhex-2-enoate;2-methylidenehexanoate
CID 21275729
(4R)-4,8-dimethylnon-7-en-4-ol
CID 90181485
7-hydroxy-7-methyldodecanoic acid
CID 21420590
3-methyl-1-methylsulfonyloctan-3-ol
CID 80557919
(E)-2-methyl-6-(propylamino)hex-2-enoate
CID 23065085
4,7-dimethylpentadecane-4,7-diol
CID 89335583
(E)-2-methylpent-2-enoate
CID 7006461
potassium (E)-2-methyl-6-sulfohex-2-enoate
CID 87119545

Frequently Asked Questions

What is the IUPAC name of (E)-6,10-dihydroxy-2,6,10-trimethylpentadec-2-enoate?
The IUPAC name of (E)-6,10-dihydroxy-2,6,10-trimethylpentadec-2-enoate (CID 59271430) is (E)-6,10-dihydroxy-2,6,10-trimethylpentadec-2-enoate.
What is the SMILES notation for (E)-6,10-dihydroxy-2,6,10-trimethylpentadec-2-enoate?
The canonical SMILES for (E)-6,10-dihydroxy-2,6,10-trimethylpentadec-2-enoate is CCCCCC(C)(O)CCCC(C)(O)CC/C=C(\C)C(=O)[O-].
What is the InChIKey of (E)-6,10-dihydroxy-2,6,10-trimethylpentadec-2-enoate?
The InChIKey is ZXEPEIKSHGYLGY-XNTDXEJSSA-M. The full InChI is InChI=1S/C18H34O4/c1-5-6-7-11-17(3,21)13-9-14-18(4,22)12-8-10-15(2)16(19)20/h10,21-22H,5-9,11-14H2,1-4H3,(H,19,20)/p-1/b15-10+.
What are the key properties of (E)-6,10-dihydroxy-2,6,10-trimethylpentadec-2-enoate?
(E)-6,10-dihydroxy-2,6,10-trimethylpentadec-2-enoate has a molecular weight of 313.46 g/mol, XLogP of 2.72, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6,10-dihydroxy-2,6,10-trimethylpentadec-2-enoate is sourced from PubChem (CID 59271430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).