1-cyclohepta-1,3-dien-1-ylundecan-4-one

C18H30O — CID 143194724

IUPAC1-cyclohepta-1,3-dien-1-ylundecan-4-one
SMILESCCCCCCCC(=O)CCCC1=CC=CCCC1
InChIInChI=1S/C18H30O/c1-2-3-4-5-10-15-18(19)16-11-14-17-12-8-6-7-9-13-17/h6,8,12H,2-5,7,9-11,13-16H2,1H3
InChIKeyJSNCJGIDXDFJKJ-UHFFFAOYSA-N
MW262.44 g/mol
LogP5.75
Rot. Bonds10

About 1-cyclohepta-1,3-dien-1-ylundecan-4-one

1-cyclohepta-1,3-dien-1-ylundecan-4-one (PubChem CID 143194724) has the molecular formula C18H30O and a molecular weight of 262.44 g/mol. Its IUPAC name is 1-cyclohepta-1,3-dien-1-ylundecan-4-one.

Molecular Properties

Compound Name1-cyclohepta-1,3-dien-1-ylundecan-4-one
PubChem CID143194724
Molecular FormulaC18H30O
Molecular Weight262.44 g/mol
Exact Mass262.23
IUPAC Name1-cyclohepta-1,3-dien-1-ylundecan-4-one
SMILESCCCCCCCC(=O)CCCC1=CC=CCCC1
InChIInChI=1S/C18H30O/c1-2-3-4-5-10-15-18(19)16-11-14-17-12-8-6-7-9-13-17/h6,8,12H,2-5,7,9-11,13-16H2,1H3
InChIKeyJSNCJGIDXDFJKJ-UHFFFAOYSA-N
XLogP5.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.44
LogP ≤ 55.75
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

cyclohexene;bis(nonanoic acid)
CID 159857878
pentacosane-7,19-dione
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nonadecan-7-one
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nonatriacontane-8,29-dione
CID 150237018
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
octacosan-8-one
CID 86052342
pentacosan-7-one
CID 54551687
dodecan-5-one
CID 29771
7-oxopentadecanoic acid
CID 14454467
cyclobutanone;undecanoic acid
CID 53445946
N-[2-(cyclohexen-1-yl)ethyl]-3-oxododecanamide
CID 56669533

Frequently Asked Questions

What is the IUPAC name of 1-cyclohepta-1,3-dien-1-ylundecan-4-one?
The IUPAC name of 1-cyclohepta-1,3-dien-1-ylundecan-4-one (CID 143194724) is 1-cyclohepta-1,3-dien-1-ylundecan-4-one.
What is the SMILES notation for 1-cyclohepta-1,3-dien-1-ylundecan-4-one?
The canonical SMILES for 1-cyclohepta-1,3-dien-1-ylundecan-4-one is CCCCCCCC(=O)CCCC1=CC=CCCC1.
What is the InChIKey of 1-cyclohepta-1,3-dien-1-ylundecan-4-one?
The InChIKey is JSNCJGIDXDFJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O/c1-2-3-4-5-10-15-18(19)16-11-14-17-12-8-6-7-9-13-17/h6,8,12H,2-5,7,9-11,13-16H2,1H3.
What are the key properties of 1-cyclohepta-1,3-dien-1-ylundecan-4-one?
1-cyclohepta-1,3-dien-1-ylundecan-4-one has a molecular weight of 262.44 g/mol, XLogP of 5.75, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohepta-1,3-dien-1-ylundecan-4-one is sourced from PubChem (CID 143194724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).