2-(hydroxymethyl)-1-pentylcyclohex-3-ene-1-carbaldehyde

C13H22O2 — CID 157051958

IUPAC2-(hydroxymethyl)-1-pentylcyclohex-3-ene-1-carbaldehyde
SMILESCCCCCC1(C=O)CCC=CC1CO
InChIInChI=1S/C13H22O2/c1-2-3-5-8-13(11-15)9-6-4-7-12(13)10-14/h4,7,11-12,14H,2-3,5-6,8-10H2,1H3
InChIKeyAAHRDKQGVLHMMX-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.71
Rot. Bonds6

About 2-(hydroxymethyl)-1-pentylcyclohex-3-ene-1-carbaldehyde

2-(hydroxymethyl)-1-pentylcyclohex-3-ene-1-carbaldehyde (PubChem CID 157051958) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 2-(hydroxymethyl)-1-pentylcyclohex-3-ene-1-carbaldehyde.

Molecular Properties

Compound Name2-(hydroxymethyl)-1-pentylcyclohex-3-ene-1-carbaldehyde
PubChem CID157051958
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name2-(hydroxymethyl)-1-pentylcyclohex-3-ene-1-carbaldehyde
SMILESCCCCCC1(C=O)CCC=CC1CO
InChIInChI=1S/C13H22O2/c1-2-3-5-8-13(11-15)9-6-4-7-12(13)10-14/h4,7,11-12,14H,2-3,5-6,8-10H2,1H3
InChIKeyAAHRDKQGVLHMMX-UHFFFAOYSA-N
XLogP2.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-heptylcyclohex-3-ene-1-carbaldehyde
CID 174431256
1,2-dipropylcyclohex-3-en-1-ol
CID 101312173
(8R,8aR)-8-butyl-2-oxo-7,8a-dihydro-6H-chromene-8-carbaldehyde
CID 102513298
4,4-dimethyl-3-propylcyclohexene
CID 91487775
methyl 2-butyl-2-formylcyclopropane-1-carboxylate
CID 134922593
1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropane-1-carbaldehyde
CID 22042318
1,1,2,2-tetra(undecyl)cyclopentane
CID 18757655
1,2-bis(octadec-9-enyl)cyclohex-3-ene-1,2-dicarboxylic acid
CID 67572067
(1S,5R)-5-(hydroxymethyl)-5-nonylcyclopent-2-en-1-ol
CID 10657705
1-pentylcyclopropan-1-amine
CID 66023547
(2R)-2-octyloxirane-2-carbaldehyde
CID 135065142
(1-hexylcyclohexyl)methanol
CID 66024993

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-1-pentylcyclohex-3-ene-1-carbaldehyde?
The IUPAC name of 2-(hydroxymethyl)-1-pentylcyclohex-3-ene-1-carbaldehyde (CID 157051958) is 2-(hydroxymethyl)-1-pentylcyclohex-3-ene-1-carbaldehyde.
What is the SMILES notation for 2-(hydroxymethyl)-1-pentylcyclohex-3-ene-1-carbaldehyde?
The canonical SMILES for 2-(hydroxymethyl)-1-pentylcyclohex-3-ene-1-carbaldehyde is CCCCCC1(C=O)CCC=CC1CO.
What is the InChIKey of 2-(hydroxymethyl)-1-pentylcyclohex-3-ene-1-carbaldehyde?
The InChIKey is AAHRDKQGVLHMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-2-3-5-8-13(11-15)9-6-4-7-12(13)10-14/h4,7,11-12,14H,2-3,5-6,8-10H2,1H3.
What are the key properties of 2-(hydroxymethyl)-1-pentylcyclohex-3-ene-1-carbaldehyde?
2-(hydroxymethyl)-1-pentylcyclohex-3-ene-1-carbaldehyde has a molecular weight of 210.32 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-1-pentylcyclohex-3-ene-1-carbaldehyde is sourced from PubChem (CID 157051958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).