3-hydroxy-2,2-dimethyl-4-propylhept-5-enoic acid

C12H22O3 — CID 54006692

IUPAC3-hydroxy-2,2-dimethyl-4-propylhept-5-enoic acid
SMILESCC=CC(CCC)C(O)C(C)(C)C(=O)O
InChIInChI=1S/C12H22O3/c1-5-7-9(8-6-2)10(13)12(3,4)11(14)15/h5,7,9-10,13H,6,8H2,1-4H3,(H,14,15)
InChIKeyKPJNTZUHRHLFSP-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.45
Rot. Bonds6

About 3-hydroxy-2,2-dimethyl-4-propylhept-5-enoic acid

3-hydroxy-2,2-dimethyl-4-propylhept-5-enoic acid (PubChem CID 54006692) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 3-hydroxy-2,2-dimethyl-4-propylhept-5-enoic acid.

Molecular Properties

Compound Name3-hydroxy-2,2-dimethyl-4-propylhept-5-enoic acid
PubChem CID54006692
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name3-hydroxy-2,2-dimethyl-4-propylhept-5-enoic acid
SMILESCC=CC(CCC)C(O)C(C)(C)C(=O)O
InChIInChI=1S/C12H22O3/c1-5-7-9(8-6-2)10(13)12(3,4)11(14)15/h5,7,9-10,13H,6,8H2,1-4H3,(H,14,15)
InChIKeyKPJNTZUHRHLFSP-UHFFFAOYSA-N
XLogP2.45
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 91972297
(2R)-2-[(1R)-14-{2-[(15Z)-hexatriacont-15-en-1-yl]cyclopropyl}-1-hydroxytetradecyl]hexacosanoic acid
CID 91972298
(21E)-3-hydroxy-35-[(icosan-2-yl)oxy]-35-oxo-2-pentacosylpentatriacont-21-enoic acid
CID 124202359
Fusarisolin C
CID 146682893
Fusarisolin D
CID 146682894
(1S,2R,14S)-2,14-dihydroxy-5,11-dimethyl-8-propan-2-ylidenecyclotetradeca-4,10-diene-1-carboxylic acid
CID 162891009
(2R,3S)-3-hydroxy-2-tetradec-7-enyloctadec-11-enoic acid
CID 162892808
(E,2S,3R)-3-hydroxy-2-tetradecyloctadec-11-enoic acid
CID 163000852
(2S,6E,9S)-9-(hydroxymethyl)-2,6,10-trimethylundeca-6,10-dienoic acid
CID 163009126
(2S,6E,9R)-9-(hydroxymethyl)-2,6,10-trimethylundeca-6,10-dienoic acid
CID 163009127
(1S,2R,4Z,10E,14S)-2,14-dihydroxy-5,11-dimethyl-8-propan-2-ylidenecyclotetradeca-4,10-diene-1-carboxylic acid
CID 163188368
(E,2R,3S)-3-hydroxy-2-[(E)-tetradec-7-enyl]octadec-11-enoic acid
CID 163193423

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,2-dimethyl-4-propylhept-5-enoic acid?
The IUPAC name of 3-hydroxy-2,2-dimethyl-4-propylhept-5-enoic acid (CID 54006692) is 3-hydroxy-2,2-dimethyl-4-propylhept-5-enoic acid.
What is the SMILES notation for 3-hydroxy-2,2-dimethyl-4-propylhept-5-enoic acid?
The canonical SMILES for 3-hydroxy-2,2-dimethyl-4-propylhept-5-enoic acid is CC=CC(CCC)C(O)C(C)(C)C(=O)O.
What is the InChIKey of 3-hydroxy-2,2-dimethyl-4-propylhept-5-enoic acid?
The InChIKey is KPJNTZUHRHLFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-5-7-9(8-6-2)10(13)12(3,4)11(14)15/h5,7,9-10,13H,6,8H2,1-4H3,(H,14,15).
What are the key properties of 3-hydroxy-2,2-dimethyl-4-propylhept-5-enoic acid?
3-hydroxy-2,2-dimethyl-4-propylhept-5-enoic acid has a molecular weight of 214.30 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,2-dimethyl-4-propylhept-5-enoic acid is sourced from PubChem (CID 54006692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).