1-(cyclohepten-1-yl)-3-ethylheptan-2-one

C16H28O — CID 91557900

IUPAC1-(cyclohepten-1-yl)-3-ethylheptan-2-one
SMILESCCCCC(CC)C(=O)CC1=CCCCCC1
InChIInChI=1S/C16H28O/c1-3-5-12-15(4-2)16(17)13-14-10-8-6-7-9-11-14/h10,15H,3-9,11-13H2,1-2H3
InChIKeyPFJLIYPTQQHDLP-UHFFFAOYSA-N
MW236.40 g/mol
LogP5.05
Rot. Bonds7

About 1-(cyclohepten-1-yl)-3-ethylheptan-2-one

1-(cyclohepten-1-yl)-3-ethylheptan-2-one (PubChem CID 91557900) has the molecular formula C16H28O and a molecular weight of 236.40 g/mol. Its IUPAC name is 1-(cyclohepten-1-yl)-3-ethylheptan-2-one.

Molecular Properties

Compound Name1-(cyclohepten-1-yl)-3-ethylheptan-2-one
PubChem CID91557900
Molecular FormulaC16H28O
Molecular Weight236.40 g/mol
Exact Mass236.21
IUPAC Name1-(cyclohepten-1-yl)-3-ethylheptan-2-one
SMILESCCCCC(CC)C(=O)CC1=CCCCCC1
InChIInChI=1S/C16H28O/c1-3-5-12-15(4-2)16(17)13-14-10-8-6-7-9-11-14/h10,15H,3-9,11-13H2,1-2H3
InChIKeyPFJLIYPTQQHDLP-UHFFFAOYSA-N
XLogP5.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500236.40
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(cyclohexen-1-yl)-3-methylpentan-2-one
CID 116659851
1-(cyclohexen-1-yl)-4-methylheptan-2-one
CID 116659771
1-(cyclohexen-1-yl)-4-methylhexan-2-one
CID 116659650
(1E)-1-(cycloundecen-1-yl)-3-diazocycloundecene;2-ethylhexanoic acid
CID 173240971
1-nonylcyclooctene
CID 151486862
1-(cyclohexen-1-yl)-5-methoxy-3-methylpentan-2-one
CID 116659751
ethyl 2-(cycloocten-1-yl)acetate
CID 67663931
1-(cyclohexen-1-yl)-6-methylheptan-2-one
CID 116659759
N-[2-(cyclohexen-1-yl)ethyl]-2-ethylbutanamide
CID 5121995
1-pentylcyclododecene
CID 150654776
1-octylcyclohexene
CID 519088
1-(cyclohexen-1-yl)-4-ethyloctan-2-ol
CID 116660029

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohepten-1-yl)-3-ethylheptan-2-one?
The IUPAC name of 1-(cyclohepten-1-yl)-3-ethylheptan-2-one (CID 91557900) is 1-(cyclohepten-1-yl)-3-ethylheptan-2-one.
What is the SMILES notation for 1-(cyclohepten-1-yl)-3-ethylheptan-2-one?
The canonical SMILES for 1-(cyclohepten-1-yl)-3-ethylheptan-2-one is CCCCC(CC)C(=O)CC1=CCCCCC1.
What is the InChIKey of 1-(cyclohepten-1-yl)-3-ethylheptan-2-one?
The InChIKey is PFJLIYPTQQHDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O/c1-3-5-12-15(4-2)16(17)13-14-10-8-6-7-9-11-14/h10,15H,3-9,11-13H2,1-2H3.
What are the key properties of 1-(cyclohepten-1-yl)-3-ethylheptan-2-one?
1-(cyclohepten-1-yl)-3-ethylheptan-2-one has a molecular weight of 236.40 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohepten-1-yl)-3-ethylheptan-2-one is sourced from PubChem (CID 91557900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).