3,3-dimethyl-9-[2-[(Z)-oct-2-enyl]cyclopropyl]nonan-2-one

C22H40O — CID 167614180

IUPAC3,3-dimethyl-9-[2-[(Z)-oct-2-enyl]cyclopropyl]nonan-2-one
SMILESCCCCC/C=C\CC1CC1CCCCCCC(C)(C)C(C)=O
InChIInChI=1S/C22H40O/c1-5-6-7-8-9-12-15-20-18-21(20)16-13-10-11-14-17-22(3,4)19(2)23/h9,12,20-21H,5-8,10-11,13-18H2,1-4H3/b12-9-
InChIKeyAWZFFXKRKRVIEH-XFXZXTDPSA-N
MW320.56 g/mol
LogP7.10
Rot. Bonds14

About 3,3-dimethyl-9-[2-[(Z)-oct-2-enyl]cyclopropyl]nonan-2-one

3,3-dimethyl-9-[2-[(Z)-oct-2-enyl]cyclopropyl]nonan-2-one (PubChem CID 167614180) has the molecular formula C22H40O and a molecular weight of 320.56 g/mol. Its IUPAC name is 3,3-dimethyl-9-[2-[(Z)-oct-2-enyl]cyclopropyl]nonan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-9-[2-[(Z)-oct-2-enyl]cyclopropyl]nonan-2-one
PubChem CID167614180
Molecular FormulaC22H40O
Molecular Weight320.56 g/mol
Exact Mass320.31
IUPAC Name3,3-dimethyl-9-[2-[(Z)-oct-2-enyl]cyclopropyl]nonan-2-one
SMILESCCCCC/C=C\CC1CC1CCCCCCC(C)(C)C(C)=O
InChIInChI=1S/C22H40O/c1-5-6-7-8-9-12-15-20-18-21(20)16-13-10-11-14-17-22(3,4)19(2)23/h9,12,20-21H,5-8,10-11,13-18H2,1-4H3/b12-9-
InChIKeyAWZFFXKRKRVIEH-XFXZXTDPSA-N
XLogP7.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.56
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,3-dimethyl-9-[2-[(Z)-oct-2-enyl]cyclopropyl]nonan-2-one with MolForge

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Related Compounds

methyl 8-[2-[(Z)-oct-2-enyl]cyclopropyl]octanoate
CID 69201087
methyl 8-(2-oct-2-enylcyclopropyl)octanoate
CID 69201092
(Z)-8-[(1S,2R)-2-[[(1S,2S)-2-pentylcyclopropyl]methyl]cyclopropyl]oct-6-en-1-ol
CID 118026476
(Z)-2,2-dimethyl-11-(3-pentyloxiran-2-yl)undec-9-enoic acid
CID 156679520
2,2-dimethylicos-11-enamide
CID 57244584
10-(2-decylcyclopropyl)-2-hydroxydec-5-enoic acid
CID 72752348
2-[14-(2-hexatriacont-15-enylcyclopropyl)-1-hydroxytetradecyl]hexacosanoic acid
CID 162821800
13-[(1S,2R)-2-icosylcyclopropyl]tridecanal
CID 11295341
1-hexyl-2-undecylcyclopropane
CID 58049498
1,2-dioctylcyclopropane
CID 21337627
2,2,3,3-tetramethyloctadec-9-enoic acid
CID 57173563
[(Z)-8-[(1R,2S)-2-[(E)-dec-1-enyl]cyclopentyl]-2,2-dihydroxyoct-6-enyl] acetate
CID 70607210

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-9-[2-[(Z)-oct-2-enyl]cyclopropyl]nonan-2-one?
The IUPAC name of 3,3-dimethyl-9-[2-[(Z)-oct-2-enyl]cyclopropyl]nonan-2-one (CID 167614180) is 3,3-dimethyl-9-[2-[(Z)-oct-2-enyl]cyclopropyl]nonan-2-one.
What is the SMILES notation for 3,3-dimethyl-9-[2-[(Z)-oct-2-enyl]cyclopropyl]nonan-2-one?
The canonical SMILES for 3,3-dimethyl-9-[2-[(Z)-oct-2-enyl]cyclopropyl]nonan-2-one is CCCCC/C=C\CC1CC1CCCCCCC(C)(C)C(C)=O.
What is the InChIKey of 3,3-dimethyl-9-[2-[(Z)-oct-2-enyl]cyclopropyl]nonan-2-one?
The InChIKey is AWZFFXKRKRVIEH-XFXZXTDPSA-N. The full InChI is InChI=1S/C22H40O/c1-5-6-7-8-9-12-15-20-18-21(20)16-13-10-11-14-17-22(3,4)19(2)23/h9,12,20-21H,5-8,10-11,13-18H2,1-4H3/b12-9-.
What are the key properties of 3,3-dimethyl-9-[2-[(Z)-oct-2-enyl]cyclopropyl]nonan-2-one?
3,3-dimethyl-9-[2-[(Z)-oct-2-enyl]cyclopropyl]nonan-2-one has a molecular weight of 320.56 g/mol, XLogP of 7.10, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-9-[2-[(Z)-oct-2-enyl]cyclopropyl]nonan-2-one is sourced from PubChem (CID 167614180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).