6-heptyl-6-hydroxycyclohexa-2,4-dien-1-one

C13H20O2 — CID 141165954

IUPAC6-heptyl-6-hydroxycyclohexa-2,4-dien-1-one
SMILESCCCCCCCC1(O)C=CC=CC1=O
InChIInChI=1S/C13H20O2/c1-2-3-4-5-7-10-13(15)11-8-6-9-12(13)14/h6,8-9,11,15H,2-5,7,10H2,1H3
InChIKeyHUGPMYZBBCUPNS-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.77
Rot. Bonds6

About 6-heptyl-6-hydroxycyclohexa-2,4-dien-1-one

6-heptyl-6-hydroxycyclohexa-2,4-dien-1-one (PubChem CID 141165954) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 6-heptyl-6-hydroxycyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6-heptyl-6-hydroxycyclohexa-2,4-dien-1-one
PubChem CID141165954
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name6-heptyl-6-hydroxycyclohexa-2,4-dien-1-one
SMILESCCCCCCCC1(O)C=CC=CC1=O
InChIInChI=1S/C13H20O2/c1-2-3-4-5-7-10-13(15)11-8-6-9-12(13)14/h6,8-9,11,15H,2-5,7,10H2,1H3
InChIKeyHUGPMYZBBCUPNS-UHFFFAOYSA-N
XLogP2.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 14633004
5-Hydroxy-5-isopropyl-3,8-dimethyl-7,8-dihydronaphthalene-1,2,6-trione
CID 5275546
(4S)-4-hydroxy-4-methyl-2-[(3R)-2-methyl-6-oxoheptan-3-yl]cyclohex-2-en-1-one
CID 21580967
Indicumenone
CID 46173956
3-Hydroxy-1,10-bisaboladien-9-one
CID 14633003
(4R,6S)-4-[(Z)-heptadec-10-enyl]-4,6-dihydroxycyclohex-2-en-1-one
CID 10021708
Acrimine B
CID 11356526
(4S,6S)-4,6-dihydroxy-6-[(Z)-nonadec-14-enyl]cyclohex-2-en-1-one
CID 10046062
(5R,8R)-5-hydroxy-3,8-dimethyl-5-propan-2-yl-7,8-dihydronaphthalene-1,2,6-trione
CID 10912308
(3E)-2,10-dihydroxy-2,6,10-trimethyldodeca-3,11-dien-5-one
CID 163190826
2,10-Dihydroxy-2,6,10-trimethyldodeca-3,11-dien-5-one
CID 85671496
Verticinol A
CID 139585723

Frequently Asked Questions

What is the IUPAC name of 6-heptyl-6-hydroxycyclohexa-2,4-dien-1-one?
The IUPAC name of 6-heptyl-6-hydroxycyclohexa-2,4-dien-1-one (CID 141165954) is 6-heptyl-6-hydroxycyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6-heptyl-6-hydroxycyclohexa-2,4-dien-1-one?
The canonical SMILES for 6-heptyl-6-hydroxycyclohexa-2,4-dien-1-one is CCCCCCCC1(O)C=CC=CC1=O.
What is the InChIKey of 6-heptyl-6-hydroxycyclohexa-2,4-dien-1-one?
The InChIKey is HUGPMYZBBCUPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-2-3-4-5-7-10-13(15)11-8-6-9-12(13)14/h6,8-9,11,15H,2-5,7,10H2,1H3.
What are the key properties of 6-heptyl-6-hydroxycyclohexa-2,4-dien-1-one?
6-heptyl-6-hydroxycyclohexa-2,4-dien-1-one has a molecular weight of 208.30 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-heptyl-6-hydroxycyclohexa-2,4-dien-1-one is sourced from PubChem (CID 141165954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).