5,7-dihydroxy-2,6-dimethyldodec-2-en-11-ynoic acid

C14H22O4 — CID 91537567

IUPAC5,7-dihydroxy-2,6-dimethyldodec-2-en-11-ynoic acid
SMILESC#CCCCC(O)C(C)C(O)CC=C(C)C(=O)O
InChIInChI=1S/C14H22O4/c1-4-5-6-7-12(15)11(3)13(16)9-8-10(2)14(17)18/h1,8,11-13,15-16H,5-7,9H2,2-3H3,(H,17,18)
InChIKeyDTBMDFGMMMHQPD-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.57
Rot. Bonds8

About 5,7-dihydroxy-2,6-dimethyldodec-2-en-11-ynoic acid

5,7-dihydroxy-2,6-dimethyldodec-2-en-11-ynoic acid (PubChem CID 91537567) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 5,7-dihydroxy-2,6-dimethyldodec-2-en-11-ynoic acid.

Molecular Properties

Compound Name5,7-dihydroxy-2,6-dimethyldodec-2-en-11-ynoic acid
PubChem CID91537567
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name5,7-dihydroxy-2,6-dimethyldodec-2-en-11-ynoic acid
SMILESC#CCCCC(O)C(C)C(O)CC=C(C)C(=O)O
InChIInChI=1S/C14H22O4/c1-4-5-6-7-12(15)11(3)13(16)9-8-10(2)14(17)18/h1,8,11-13,15-16H,5-7,9H2,2-3H3,(H,17,18)
InChIKeyDTBMDFGMMMHQPD-UHFFFAOYSA-N
XLogP1.57
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E,4S,5S)-4,5-dihydroxy-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hepta-2,6-dienoic acid
CID 155518332
(E,5S,6R)-5,6-dihydroxy-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hept-2-enoic acid
CID 155524731
(E,4S,5S,6R)-4,5,6-trihydroxy-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hept-2-enoic acid
CID 155555004
Cladosporacid C
CID 156581612
(E,6R)-6-[(1S,2R)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-enoic acid
CID 162920991
2-(1,4,6-trihydroxy-3,8-dimethyl-3a,4,6,7-tetrahydro-1H-azulen-5-ylidene)propanoic acid
CID 162994480
7,9-Dihydroxy-8,10-dimethyltrideca-2,4-dienoic acid
CID 129847664
(E)-5-[(4S,6S)-6-hydroxy-4-prop-1-en-2-ylcyclohexen-1-yl]-2-methylpent-2-enoic acid
CID 162924924
methyl (2E,6E,10E)-9,13-dihydroxy-5-methoxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate
CID 10301058
(4S,5R,E)-5-hydroxy-2,4,16-trimethylheptadec-2-enoic acid
CID 122198484
(4S,5S,E)-5-hydroxy-2,4,16-trimethylheptadec-2-enoic acid
CID 122198505
(E)-5-[(4R,6S)-6-hydroxy-4-prop-1-en-2-ylcyclohexen-1-yl]-2-methylpent-2-enoic acid
CID 162924923

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-2,6-dimethyldodec-2-en-11-ynoic acid?
The IUPAC name of 5,7-dihydroxy-2,6-dimethyldodec-2-en-11-ynoic acid (CID 91537567) is 5,7-dihydroxy-2,6-dimethyldodec-2-en-11-ynoic acid.
What is the SMILES notation for 5,7-dihydroxy-2,6-dimethyldodec-2-en-11-ynoic acid?
The canonical SMILES for 5,7-dihydroxy-2,6-dimethyldodec-2-en-11-ynoic acid is C#CCCCC(O)C(C)C(O)CC=C(C)C(=O)O.
What is the InChIKey of 5,7-dihydroxy-2,6-dimethyldodec-2-en-11-ynoic acid?
The InChIKey is DTBMDFGMMMHQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-4-5-6-7-12(15)11(3)13(16)9-8-10(2)14(17)18/h1,8,11-13,15-16H,5-7,9H2,2-3H3,(H,17,18).
What are the key properties of 5,7-dihydroxy-2,6-dimethyldodec-2-en-11-ynoic acid?
5,7-dihydroxy-2,6-dimethyldodec-2-en-11-ynoic acid has a molecular weight of 254.33 g/mol, XLogP of 1.57, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-2,6-dimethyldodec-2-en-11-ynoic acid is sourced from PubChem (CID 91537567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).