(6R)-6-pentanoylcyclohexene-1-carboxylic acid

C12H18O3 — CID 162952154

IUPAC(6R)-6-pentanoylcyclohexene-1-carboxylic acid
SMILESCCCCC(=O)[C@@H]1CCCC=C1C(=O)O
InChIInChI=1S/C12H18O3/c1-2-3-8-11(13)9-6-4-5-7-10(9)12(14)15/h7,9H,2-6,8H2,1H3,(H,14,15)/t9-/m1/s1
InChIKeyPHVSWPDOXIQPTN-SECBINFHSA-N
MW210.27 g/mol
LogP2.56
Rot. Bonds5

About (6R)-6-pentanoylcyclohexene-1-carboxylic acid

(6R)-6-pentanoylcyclohexene-1-carboxylic acid (PubChem CID 162952154) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (6R)-6-pentanoylcyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(6R)-6-pentanoylcyclohexene-1-carboxylic acid
PubChem CID162952154
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(6R)-6-pentanoylcyclohexene-1-carboxylic acid
SMILESCCCCC(=O)[C@@H]1CCCC=C1C(=O)O
InChIInChI=1S/C12H18O3/c1-2-3-8-11(13)9-6-4-5-7-10(9)12(14)15/h7,9H,2-6,8H2,1H3,(H,14,15)/t9-/m1/s1
InChIKeyPHVSWPDOXIQPTN-SECBINFHSA-N
XLogP2.56
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 59066894
1-cycloheptylpentan-1-one
CID 65399298
3-decanoylpiperidin-2-one
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3-nonanoylazepan-2-one
CID 21226503
1-[4-[4-(4-pentanoylcyclohexyl)phenyl]cyclohexyl]pentan-1-one
CID 101058020
1-(cyclopenten-1-yl)tridecan-1-one
CID 103448100
1-cyclobutyldodecan-1-one
CID 115811550
1-(4-methylcyclohexyl)pentan-1-one
CID 62621945
1-(2,3-dihydro-1-benzothiophen-3-yl)pentan-1-one
CID 105086614
1-cyclohexyldecan-1-one
CID 63409715
1-(7-bicyclo[4.1.0]heptanyl)hexan-1-one
CID 114966956
1-[(1S,2S)-2-pentanoylcyclopentyl]pyrrole-2,5-dione
CID 66881922

Frequently Asked Questions

What is the IUPAC name of (6R)-6-pentanoylcyclohexene-1-carboxylic acid?
The IUPAC name of (6R)-6-pentanoylcyclohexene-1-carboxylic acid (CID 162952154) is (6R)-6-pentanoylcyclohexene-1-carboxylic acid.
What is the SMILES notation for (6R)-6-pentanoylcyclohexene-1-carboxylic acid?
The canonical SMILES for (6R)-6-pentanoylcyclohexene-1-carboxylic acid is CCCCC(=O)[C@@H]1CCCC=C1C(=O)O.
What is the InChIKey of (6R)-6-pentanoylcyclohexene-1-carboxylic acid?
The InChIKey is PHVSWPDOXIQPTN-SECBINFHSA-N. The full InChI is InChI=1S/C12H18O3/c1-2-3-8-11(13)9-6-4-5-7-10(9)12(14)15/h7,9H,2-6,8H2,1H3,(H,14,15)/t9-/m1/s1.
What are the key properties of (6R)-6-pentanoylcyclohexene-1-carboxylic acid?
(6R)-6-pentanoylcyclohexene-1-carboxylic acid has a molecular weight of 210.27 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-pentanoylcyclohexene-1-carboxylic acid is sourced from PubChem (CID 162952154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).