3-dodecylcyclohept-2-en-1-one

C19H34O — CID 107382706

IUPAC3-dodecylcyclohept-2-en-1-one
SMILESCCCCCCCCCCCCC1=CC(=O)CCCC1
InChIInChI=1S/C19H34O/c1-2-3-4-5-6-7-8-9-10-11-14-18-15-12-13-16-19(20)17-18/h17H,2-16H2,1H3
InChIKeyFWGSFZULQVCOJW-UHFFFAOYSA-N
MW278.48 g/mol
LogP6.37
Rot. Bonds11

About 3-dodecylcyclohept-2-en-1-one

3-dodecylcyclohept-2-en-1-one (PubChem CID 107382706) has the molecular formula C19H34O and a molecular weight of 278.48 g/mol. Its IUPAC name is 3-dodecylcyclohept-2-en-1-one.

Molecular Properties

Compound Name3-dodecylcyclohept-2-en-1-one
PubChem CID107382706
Molecular FormulaC19H34O
Molecular Weight278.48 g/mol
Exact Mass278.26
IUPAC Name3-dodecylcyclohept-2-en-1-one
SMILESCCCCCCCCCCCCC1=CC(=O)CCCC1
InChIInChI=1S/C19H34O/c1-2-3-4-5-6-7-8-9-10-11-14-18-15-12-13-16-19(20)17-18/h17H,2-16H2,1H3
InChIKeyFWGSFZULQVCOJW-UHFFFAOYSA-N
XLogP6.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.48
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-nonadecylcyclohex-2-en-1-one
CID 71332898
1-octylcyclohexene
CID 519088
1-hexylcycloheptene
CID 15587826
1-nonylcyclooctene
CID 151486862
4-(3-oxocyclohexen-1-yl)butyl methanesulfonate
CID 15566370
1-pentylcyclododecene
CID 150654776
3-(2-methylhexyl)cyclohex-2-en-1-one
CID 102046496
cyclopentanone;heptane
CID 20975482
1-hexylcyclobutene
CID 86205685
3-(hexylamino)cyclohex-2-en-1-one
CID 137320218
3-chloro-1-octylcycloheptene
CID 107383725
4-dodecylcyclohex-3-en-1-one
CID 83262280

Frequently Asked Questions

What is the IUPAC name of 3-dodecylcyclohept-2-en-1-one?
The IUPAC name of 3-dodecylcyclohept-2-en-1-one (CID 107382706) is 3-dodecylcyclohept-2-en-1-one.
What is the SMILES notation for 3-dodecylcyclohept-2-en-1-one?
The canonical SMILES for 3-dodecylcyclohept-2-en-1-one is CCCCCCCCCCCCC1=CC(=O)CCCC1.
What is the InChIKey of 3-dodecylcyclohept-2-en-1-one?
The InChIKey is FWGSFZULQVCOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O/c1-2-3-4-5-6-7-8-9-10-11-14-18-15-12-13-16-19(20)17-18/h17H,2-16H2,1H3.
What are the key properties of 3-dodecylcyclohept-2-en-1-one?
3-dodecylcyclohept-2-en-1-one has a molecular weight of 278.48 g/mol, XLogP of 6.37, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecylcyclohept-2-en-1-one is sourced from PubChem (CID 107382706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).