3-(2-methylhexyl)cyclopent-2-en-1-one

C12H20O — CID 21399107

IUPAC3-(2-methylhexyl)cyclopent-2-en-1-one
SMILESCCCCC(C)CC1=CC(=O)CC1
InChIInChI=1S/C12H20O/c1-3-4-5-10(2)8-11-6-7-12(13)9-11/h9-10H,3-8H2,1-2H3
InChIKeyPINGMCKVBWFUNI-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.49
Rot. Bonds5

About 3-(2-methylhexyl)cyclopent-2-en-1-one

3-(2-methylhexyl)cyclopent-2-en-1-one (PubChem CID 21399107) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 3-(2-methylhexyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-(2-methylhexyl)cyclopent-2-en-1-one
PubChem CID21399107
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name3-(2-methylhexyl)cyclopent-2-en-1-one
SMILESCCCCC(C)CC1=CC(=O)CC1
InChIInChI=1S/C12H20O/c1-3-4-5-10(2)8-11-6-7-12(13)9-11/h9-10H,3-8H2,1-2H3
InChIKeyPINGMCKVBWFUNI-UHFFFAOYSA-N
XLogP3.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(2-methylhexyl)cyclohex-2-en-1-one
CID 102046496
3-(2,6-dimethyl-6-methylsulfanylheptyl)cyclopent-2-en-1-one
CID 21399151
1-(2-methylheptyl)cyclopropene
CID 22621699
S-butyl (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate
CID 21399053
3-(propoxymethyl)cyclopent-2-en-1-one
CID 79570380
3-nonadecylcyclohex-2-en-1-one
CID 71332898
S-ethyl (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate
CID 21399145
4-(2-ethylhexyl)cyclohex-3-en-1-one
CID 83261632
2-(2-methylhexyl)phenol
CID 70468814
3-methylheptane;oxotitanium
CID 174602327
ethyl (2E)-2-[3-(5-hydroxy-2,5-dimethylhexyl)cyclopent-2-en-1-ylidene]acetate
CID 21399113
3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-one
CID 68505520

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylhexyl)cyclopent-2-en-1-one?
The IUPAC name of 3-(2-methylhexyl)cyclopent-2-en-1-one (CID 21399107) is 3-(2-methylhexyl)cyclopent-2-en-1-one.
What is the SMILES notation for 3-(2-methylhexyl)cyclopent-2-en-1-one?
The canonical SMILES for 3-(2-methylhexyl)cyclopent-2-en-1-one is CCCCC(C)CC1=CC(=O)CC1.
What is the InChIKey of 3-(2-methylhexyl)cyclopent-2-en-1-one?
The InChIKey is PINGMCKVBWFUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-3-4-5-10(2)8-11-6-7-12(13)9-11/h9-10H,3-8H2,1-2H3.
What are the key properties of 3-(2-methylhexyl)cyclopent-2-en-1-one?
3-(2-methylhexyl)cyclopent-2-en-1-one has a molecular weight of 180.29 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylhexyl)cyclopent-2-en-1-one is sourced from PubChem (CID 21399107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).