3-hept-1-enyl-4,5-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one

C14H22O4 — CID 163063918

IUPAC3-hept-1-enyl-4,5-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one
SMILESCCCCCC=CC1=C(CO)C(=O)CC(O)C1O
InChIInChI=1S/C14H22O4/c1-2-3-4-5-6-7-10-11(9-15)12(16)8-13(17)14(10)18/h6-7,13-15,17-18H,2-5,8-9H2,1H3
InChIKeySTNLGQLIXQWBJR-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.11
Rot. Bonds6

About 3-hept-1-enyl-4,5-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one

3-hept-1-enyl-4,5-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one (PubChem CID 163063918) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-hept-1-enyl-4,5-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hept-1-enyl-4,5-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one
PubChem CID163063918
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name3-hept-1-enyl-4,5-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one
SMILESCCCCCC=CC1=C(CO)C(=O)CC(O)C1O
InChIInChI=1S/C14H22O4/c1-2-3-4-5-6-7-10-11(9-15)12(16)8-13(17)14(10)18/h6-7,13-15,17-18H,2-5,8-9H2,1H3
InChIKeySTNLGQLIXQWBJR-UHFFFAOYSA-N
XLogP1.11
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,5-dihydroxy-3-(hydroxymethyl)-2-pentylcyclohex-2-en-1-one
CID 51136325
2-hex-1-enyl-4-hydroxycyclopent-2-en-1-one
CID 57270538
(5R)-3-[(1E,3E)-hepta-1,3-dienyl]-5-hydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one
CID 125416426
(Z)-7-[(1R,2E,5S)-5-hydroxy-2-[(E)-oct-2-enylidene]-3-oxocyclopentyl]hept-5-enoic acid
CID 5283052
(E)-4-[(1S,5R,6S)-3-[(E)-hept-1-enyl]-5,6-dihydroxy-4-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid
CID 170989997
(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
[2-[(Z)-dodec-1-enyl]phenyl]methanol
CID 124635447
[(1S,5R,7S)-7-[(E)-hept-1-enyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-3-yl]methanol
CID 24754709
3-[(E)-hex-1-enyl]cyclopent-2-en-1-one
CID 22395801
cis-(1S,2R)-2-[(Z)-hept-1-enyl]cyclohexan-1-ol
CID 72704279
4-non-3-enyloxetan-2-one
CID 78148877

Frequently Asked Questions

What is the IUPAC name of 3-hept-1-enyl-4,5-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one?
The IUPAC name of 3-hept-1-enyl-4,5-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one (CID 163063918) is 3-hept-1-enyl-4,5-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-hept-1-enyl-4,5-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-hept-1-enyl-4,5-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one is CCCCCC=CC1=C(CO)C(=O)CC(O)C1O.
What is the InChIKey of 3-hept-1-enyl-4,5-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one?
The InChIKey is STNLGQLIXQWBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-2-3-4-5-6-7-10-11(9-15)12(16)8-13(17)14(10)18/h6-7,13-15,17-18H,2-5,8-9H2,1H3.
What are the key properties of 3-hept-1-enyl-4,5-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one?
3-hept-1-enyl-4,5-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one has a molecular weight of 254.33 g/mol, XLogP of 1.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hept-1-enyl-4,5-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 163063918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).