(E)-6-cycloheptyl-2-propan-2-ylhex-4-enoic acid

C16H28O2 — CID 19868255

IUPAC(E)-6-cycloheptyl-2-propan-2-ylhex-4-enoic acid
SMILESCC(C)C(C/C=C/CC1CCCCCC1)C(=O)O
InChIInChI=1S/C16H28O2/c1-13(2)15(16(17)18)12-8-7-11-14-9-5-3-4-6-10-14/h7-8,13-15H,3-6,9-12H2,1-2H3,(H,17,18)/b8-7+
InChIKeyGPHXZXMLZVQPNI-BQYQJAHWSA-N
MW252.40 g/mol
LogP4.65
Rot. Bonds6

About (E)-6-cycloheptyl-2-propan-2-ylhex-4-enoic acid

(E)-6-cycloheptyl-2-propan-2-ylhex-4-enoic acid (PubChem CID 19868255) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is (E)-6-cycloheptyl-2-propan-2-ylhex-4-enoic acid.

Molecular Properties

Compound Name(E)-6-cycloheptyl-2-propan-2-ylhex-4-enoic acid
PubChem CID19868255
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name(E)-6-cycloheptyl-2-propan-2-ylhex-4-enoic acid
SMILESCC(C)C(C/C=C/CC1CCCCCC1)C(=O)O
InChIInChI=1S/C16H28O2/c1-13(2)15(16(17)18)12-8-7-11-14-9-5-3-4-6-10-14/h7-8,13-15H,3-6,9-12H2,1-2H3,(H,17,18)/b8-7+
InChIKeyGPHXZXMLZVQPNI-BQYQJAHWSA-N
XLogP4.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-cyclopentyl-N,N-dimethyl-2-propan-2-ylhex-4-enamide
CID 54149677
(2S)-2-(cyclohexylmethyl)-3-methylbutanoic acid
CID 22877220
5,6-dimethylhept-2-enylcyclohexane
CID 57295731
[(Z)-pent-2-enyl]cyclohexane
CID 142389196
ethyl 2-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexylhex-4-enoate
CID 57108378
2-(2-cyclopentylethylamino)-3-methylbutanoic acid
CID 103240062
4-cyclohexylbut-2-enamide
CID 123964828
(2S)-4-(cyclohexylamino)-4-oxo-2-propan-2-ylbutanoic acid
CID 58938741
(E,3S)-6-chloro-3-propan-2-ylhex-5-en-2-one;(E)-6-chloro-3-propan-2-ylhex-5-en-2-one;(E,2R)-5-chloro-2-propan-2-ylpent-4-enoic acid
CID 161098058
(E)-4-cyclohexyl-N-methylbut-2-enamide
CID 162387728
2-[[2-cyclobutylethyl(methyl)amino]methyl]-3-methylbutanoic acid
CID 115250462
2-(aminomethyl)-3-(cyclohexylmethyl)pentanoic acid
CID 69268124

Frequently Asked Questions

What is the IUPAC name of (E)-6-cycloheptyl-2-propan-2-ylhex-4-enoic acid?
The IUPAC name of (E)-6-cycloheptyl-2-propan-2-ylhex-4-enoic acid (CID 19868255) is (E)-6-cycloheptyl-2-propan-2-ylhex-4-enoic acid.
What is the SMILES notation for (E)-6-cycloheptyl-2-propan-2-ylhex-4-enoic acid?
The canonical SMILES for (E)-6-cycloheptyl-2-propan-2-ylhex-4-enoic acid is CC(C)C(C/C=C/CC1CCCCCC1)C(=O)O.
What is the InChIKey of (E)-6-cycloheptyl-2-propan-2-ylhex-4-enoic acid?
The InChIKey is GPHXZXMLZVQPNI-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H28O2/c1-13(2)15(16(17)18)12-8-7-11-14-9-5-3-4-6-10-14/h7-8,13-15H,3-6,9-12H2,1-2H3,(H,17,18)/b8-7+.
What are the key properties of (E)-6-cycloheptyl-2-propan-2-ylhex-4-enoic acid?
(E)-6-cycloheptyl-2-propan-2-ylhex-4-enoic acid has a molecular weight of 252.40 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-cycloheptyl-2-propan-2-ylhex-4-enoic acid is sourced from PubChem (CID 19868255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).