1-[3-heptyl-2-(2-oxononyl)cyclopentyl]nonan-2-one

C30H56O2 — CID 153430167

IUPAC1-[3-heptyl-2-(2-oxononyl)cyclopentyl]nonan-2-one
SMILESCCCCCCCC(=O)CC1CCC(CCCCCCC)C1CC(=O)CCCCCCC
InChIInChI=1S/C30H56O2/c1-4-7-10-13-16-19-26-22-23-27(24-28(31)20-17-14-11-8-5-2)30(26)25-29(32)21-18-15-12-9-6-3/h26-27,30H,4-25H2,1-3H3
InChIKeyDCTOIFXHTJAVIP-UHFFFAOYSA-N
MW448.78 g/mol
LogP9.63
Rot. Bonds22

About 1-[3-heptyl-2-(2-oxononyl)cyclopentyl]nonan-2-one

1-[3-heptyl-2-(2-oxononyl)cyclopentyl]nonan-2-one (PubChem CID 153430167) has the molecular formula C30H56O2 and a molecular weight of 448.78 g/mol. Its IUPAC name is 1-[3-heptyl-2-(2-oxononyl)cyclopentyl]nonan-2-one.

Molecular Properties

Compound Name1-[3-heptyl-2-(2-oxononyl)cyclopentyl]nonan-2-one
PubChem CID153430167
Molecular FormulaC30H56O2
Molecular Weight448.78 g/mol
Exact Mass448.43
IUPAC Name1-[3-heptyl-2-(2-oxononyl)cyclopentyl]nonan-2-one
SMILESCCCCCCCC(=O)CC1CCC(CCCCCCC)C1CC(=O)CCCCCCC
InChIInChI=1S/C30H56O2/c1-4-7-10-13-16-19-26-22-23-27(24-28(31)20-17-14-11-8-5-2)30(26)25-29(32)21-18-15-12-9-6-3/h26-27,30H,4-25H2,1-3H3
InChIKeyDCTOIFXHTJAVIP-UHFFFAOYSA-N
XLogP9.63
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.78
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-[3-(7-carboxyheptyl)-4-hexyl-2-octylcyclohexyl]octanoic acid
CID 58224535
8-[3-(7-carboxyheptyl)-2-heptyl-4-hexylcyclohexyl]octanoic acid;methanediol
CID 91189495
1-cyclopropyltritriacontan-16-one
CID 175774225
10-[(1R,2S)-2-hexylcyclopropyl]decanamide
CID 90478669
1-cyclopentylundecan-2-one
CID 114966416
1-cyclopentylheptadecan-2-one
CID 142770613
8-[1-(7-carboxyheptyl)-6,7-dipentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]octanoic acid
CID 20626771
1-[(3aS,5R,6aR)-4,5,6-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]octadecan-5-one
CID 70879109
1-cyclohexylnonan-2-one
CID 22768059
1-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl)docosane-5,14-dione
CID 59435270
(2,3-dihexyl-6-nonylcyclohexyl)methanamine
CID 161402447
8-[2-(8-aminooctyl)-3,4-dioctylcyclohexyl]octan-1-amine
CID 156680959

Frequently Asked Questions

What is the IUPAC name of 1-[3-heptyl-2-(2-oxononyl)cyclopentyl]nonan-2-one?
The IUPAC name of 1-[3-heptyl-2-(2-oxononyl)cyclopentyl]nonan-2-one (CID 153430167) is 1-[3-heptyl-2-(2-oxononyl)cyclopentyl]nonan-2-one.
What is the SMILES notation for 1-[3-heptyl-2-(2-oxononyl)cyclopentyl]nonan-2-one?
The canonical SMILES for 1-[3-heptyl-2-(2-oxononyl)cyclopentyl]nonan-2-one is CCCCCCCC(=O)CC1CCC(CCCCCCC)C1CC(=O)CCCCCCC.
What is the InChIKey of 1-[3-heptyl-2-(2-oxononyl)cyclopentyl]nonan-2-one?
The InChIKey is DCTOIFXHTJAVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56O2/c1-4-7-10-13-16-19-26-22-23-27(24-28(31)20-17-14-11-8-5-2)30(26)25-29(32)21-18-15-12-9-6-3/h26-27,30H,4-25H2,1-3H3.
What are the key properties of 1-[3-heptyl-2-(2-oxononyl)cyclopentyl]nonan-2-one?
1-[3-heptyl-2-(2-oxononyl)cyclopentyl]nonan-2-one has a molecular weight of 448.78 g/mol, XLogP of 9.63, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-heptyl-2-(2-oxononyl)cyclopentyl]nonan-2-one is sourced from PubChem (CID 153430167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).