9-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]nonan-2-one

C21H38O — CID 126705004

IUPAC9-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]nonan-2-one
SMILESCCCCCC1CC1CC1CC1CCCCCCCC(C)=O
InChIInChI=1S/C21H38O/c1-3-4-8-12-18-14-20(18)16-21-15-19(21)13-10-7-5-6-9-11-17(2)22/h18-21H,3-16H2,1-2H3
InChIKeyQHPKMHOKNSRCFR-UHFFFAOYSA-N
MW306.53 g/mol
LogP6.55
Rot. Bonds14

About 9-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]nonan-2-one

9-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]nonan-2-one (PubChem CID 126705004) has the molecular formula C21H38O and a molecular weight of 306.53 g/mol. Its IUPAC name is 9-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]nonan-2-one.

Molecular Properties

Compound Name9-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]nonan-2-one
PubChem CID126705004
Molecular FormulaC21H38O
Molecular Weight306.53 g/mol
Exact Mass306.29
IUPAC Name9-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]nonan-2-one
SMILESCCCCCC1CC1CC1CC1CCCCCCCC(C)=O
InChIInChI=1S/C21H38O/c1-3-4-8-12-18-14-20(18)16-21-15-19(21)13-10-7-5-6-9-11-17(2)22/h18-21H,3-16H2,1-2H3
InChIKeyQHPKMHOKNSRCFR-UHFFFAOYSA-N
XLogP6.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.53
LogP ≤ 56.55
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

11-(2-hexylcyclopropyl)undecan-2-one
CID 20746928
methyl 3-[2-[[2-[[2-[[2-[[2-[(2-ethylcyclopropyl)methyl]cyclopropyl]methyl]cyclopropyl]methyl]cyclopropyl]methyl]cyclopropyl]methyl]cyclopropyl]propanoate;9-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]nonan-2-one
CID 161261733
10-[(1R,2S)-2-hexylcyclopropyl]decanamide
CID 90478669
8-[(1R,2S)-2-hexylcyclopropyl]octanoic acid
CID 14345320
10-(2-butylcyclopentyl)decan-2-one
CID 71171350
octadecakis(hexane);nonan-2-one
CID 173226284
1-hexyl-2-undecylcyclopropane
CID 58049498
nonan-2-one
CID 13187
decan-2-one
CID 12741
1,2-dioctylcyclopropane
CID 21337627
tricosan-2-one
CID 529806
docosan-2-one
CID 522660

Frequently Asked Questions

What is the IUPAC name of 9-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]nonan-2-one?
The IUPAC name of 9-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]nonan-2-one (CID 126705004) is 9-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]nonan-2-one.
What is the SMILES notation for 9-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]nonan-2-one?
The canonical SMILES for 9-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]nonan-2-one is CCCCCC1CC1CC1CC1CCCCCCCC(C)=O.
What is the InChIKey of 9-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]nonan-2-one?
The InChIKey is QHPKMHOKNSRCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O/c1-3-4-8-12-18-14-20(18)16-21-15-19(21)13-10-7-5-6-9-11-17(2)22/h18-21H,3-16H2,1-2H3.
What are the key properties of 9-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]nonan-2-one?
9-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]nonan-2-one has a molecular weight of 306.53 g/mol, XLogP of 6.55, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]nonan-2-one is sourced from PubChem (CID 126705004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).