1-[5-(3-methylbutyl)cyclononyl]prop-2-en-1-one

C17H30O — CID 91599650

IUPAC1-[5-(3-methylbutyl)cyclononyl]prop-2-en-1-one
SMILESC=CC(=O)C1CCCCC(CCC(C)C)CCC1
InChIInChI=1S/C17H30O/c1-4-17(18)16-10-6-5-8-15(9-7-11-16)13-12-14(2)3/h4,14-16H,1,5-13H2,2-3H3
InChIKeyGTOGSGJAIVRCLC-UHFFFAOYSA-N
MW250.43 g/mol
LogP5.15
Rot. Bonds5

About 1-[5-(3-methylbutyl)cyclononyl]prop-2-en-1-one

1-[5-(3-methylbutyl)cyclononyl]prop-2-en-1-one (PubChem CID 91599650) has the molecular formula C17H30O and a molecular weight of 250.43 g/mol. Its IUPAC name is 1-[5-(3-methylbutyl)cyclononyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[5-(3-methylbutyl)cyclononyl]prop-2-en-1-one
PubChem CID91599650
Molecular FormulaC17H30O
Molecular Weight250.43 g/mol
Exact Mass250.23
IUPAC Name1-[5-(3-methylbutyl)cyclononyl]prop-2-en-1-one
SMILESC=CC(=O)C1CCCCC(CCC(C)C)CCC1
InChIInChI=1S/C17H30O/c1-4-17(18)16-10-6-5-8-15(9-7-11-16)13-12-14(2)3/h4,14-16H,1,5-13H2,2-3H3
InChIKeyGTOGSGJAIVRCLC-UHFFFAOYSA-N
XLogP5.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.43
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-methylbutylcyclobutane;3-methylbutylcycloheptane;3-methylbutylcyclohexane;3-methylbutylcyclopentane;3-methylbutylcyclopropane;2-methylpropylcyclobutane;2-methylpropylcycloheptane;2-methylpropylcyclohexane;2-methylpropylcyclopentane;2-methylpropylcyclopropane
CID 159602512
5-prop-2-enoylcyclooctane-1-carboxylic acid
CID 155138380
4-prop-2-enoylcyclooctane-1-carboxylic acid
CID 138456010
1-ethyl-4-(3-methylbutyl)cycloheptane
CID 123171853
2-methyl-1-[4-(3-methylbutyl)cyclohexyl]propan-1-one
CID 158556884
4-prop-2-enoylcycloundecane-1-carboxylic acid
CID 167291124
1-[(1R,3S)-3-aminocyclohexyl]prop-2-en-1-one
CID 178190936
1-[(1S,3S)-3-aminocyclohexyl]prop-2-en-1-one
CID 178194048
3-(cyclobutylmethyl)-1-cyclopropyl-6-methylheptan-4-one
CID 59143537
2-(cyclobutylmethyl)-4-cyclopentyl-N-propan-2-ylbutanamide
CID 21366288
4-methylpentylcyclopentane
CID 523530
2-(2-cyclopentylethyl)propanedioic acid
CID 23186368

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-methylbutyl)cyclononyl]prop-2-en-1-one?
The IUPAC name of 1-[5-(3-methylbutyl)cyclononyl]prop-2-en-1-one (CID 91599650) is 1-[5-(3-methylbutyl)cyclononyl]prop-2-en-1-one.
What is the SMILES notation for 1-[5-(3-methylbutyl)cyclononyl]prop-2-en-1-one?
The canonical SMILES for 1-[5-(3-methylbutyl)cyclononyl]prop-2-en-1-one is C=CC(=O)C1CCCCC(CCC(C)C)CCC1.
What is the InChIKey of 1-[5-(3-methylbutyl)cyclononyl]prop-2-en-1-one?
The InChIKey is GTOGSGJAIVRCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O/c1-4-17(18)16-10-6-5-8-15(9-7-11-16)13-12-14(2)3/h4,14-16H,1,5-13H2,2-3H3.
What are the key properties of 1-[5-(3-methylbutyl)cyclononyl]prop-2-en-1-one?
1-[5-(3-methylbutyl)cyclononyl]prop-2-en-1-one has a molecular weight of 250.43 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-methylbutyl)cyclononyl]prop-2-en-1-one is sourced from PubChem (CID 91599650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).