2-(hydroxymethyl)-4,4-dimethyl-3-pentylcyclopent-2-en-1-ol

C13H24O2 — CID 14784789

IUPAC2-(hydroxymethyl)-4,4-dimethyl-3-pentylcyclopent-2-en-1-ol
SMILESCCCCCC1=C(CO)C(O)CC1(C)C
InChIInChI=1S/C13H24O2/c1-4-5-6-7-11-10(9-14)12(15)8-13(11,2)3/h12,14-15H,4-9H2,1-3H3
InChIKeyZXUMTZAEJWMAEH-UHFFFAOYSA-N
MW212.33 g/mol
LogP2.65
Rot. Bonds5

About 2-(hydroxymethyl)-4,4-dimethyl-3-pentylcyclopent-2-en-1-ol

2-(hydroxymethyl)-4,4-dimethyl-3-pentylcyclopent-2-en-1-ol (PubChem CID 14784789) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4,4-dimethyl-3-pentylcyclopent-2-en-1-ol.

Molecular Properties

Compound Name2-(hydroxymethyl)-4,4-dimethyl-3-pentylcyclopent-2-en-1-ol
PubChem CID14784789
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name2-(hydroxymethyl)-4,4-dimethyl-3-pentylcyclopent-2-en-1-ol
SMILESCCCCCC1=C(CO)C(O)CC1(C)C
InChIInChI=1S/C13H24O2/c1-4-5-6-7-11-10(9-14)12(15)8-13(11,2)3/h12,14-15H,4-9H2,1-3H3
InChIKeyZXUMTZAEJWMAEH-UHFFFAOYSA-N
XLogP2.65
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,4S)-6-(hydroxymethyl)-5-pentylcyclohex-5-ene-1,2,4-triol
CID 170989053
4,5-dihydroxy-3-(hydroxymethyl)-2-pentylcyclohex-2-en-1-one
CID 51136325
3-decyl-5,5-dimethylcyclohex-2-en-1-ol
CID 65177036
cis-(1R,2S)-2-methyl-2-nonylcyclopropan-1-ol
CID 102123339
(1aS,2R,4aS,7S,8aS)-3-[(E)-hept-1-enyl]-4-(hydroxymethyl)-6,6-dimethyl-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromene-2,7-diol
CID 162868422
(1aR,2R,4aR,7R,8aS)-3-hept-1-enyl-4-(hydroxymethyl)-6,6-dimethyl-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromene-2,7-diol
CID 156581907
1-methyl-2-pentylcyclopropan-1-ol
CID 15701982
6-bromo-7,9,9-trimethyl-8-pentyl-1,4-dioxaspiro[4.5]dec-7-ene
CID 139606296
6-iodo-7,9,9-trimethyl-8-pentyl-1,4-dioxaspiro[4.5]dec-7-ene
CID 139606291
6-chloro-7,9,9-trimethyl-8-pentyl-1,4-dioxaspiro[4.5]dec-7-ene
CID 139606304
(2-hexyl-3-methylcycloprop-2-en-1-yl)methanol
CID 102457490
[(1E)-2-pentylcyclotetradecen-1-yl]methanol
CID 13438654

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-4,4-dimethyl-3-pentylcyclopent-2-en-1-ol?
The IUPAC name of 2-(hydroxymethyl)-4,4-dimethyl-3-pentylcyclopent-2-en-1-ol (CID 14784789) is 2-(hydroxymethyl)-4,4-dimethyl-3-pentylcyclopent-2-en-1-ol.
What is the SMILES notation for 2-(hydroxymethyl)-4,4-dimethyl-3-pentylcyclopent-2-en-1-ol?
The canonical SMILES for 2-(hydroxymethyl)-4,4-dimethyl-3-pentylcyclopent-2-en-1-ol is CCCCCC1=C(CO)C(O)CC1(C)C.
What is the InChIKey of 2-(hydroxymethyl)-4,4-dimethyl-3-pentylcyclopent-2-en-1-ol?
The InChIKey is ZXUMTZAEJWMAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-4-5-6-7-11-10(9-14)12(15)8-13(11,2)3/h12,14-15H,4-9H2,1-3H3.
What are the key properties of 2-(hydroxymethyl)-4,4-dimethyl-3-pentylcyclopent-2-en-1-ol?
2-(hydroxymethyl)-4,4-dimethyl-3-pentylcyclopent-2-en-1-ol has a molecular weight of 212.33 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4,4-dimethyl-3-pentylcyclopent-2-en-1-ol is sourced from PubChem (CID 14784789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).