[1-[(E)-pent-1-enyl]cyclohexyl] 2-methylbutanoate

C16H28O2 — CID 172546319

IUPAC[1-[(E)-pent-1-enyl]cyclohexyl] 2-methylbutanoate
SMILESCCC/C=C/C1(OC(=O)C(C)CC)CCCCC1
InChIInChI=1S/C16H28O2/c1-4-6-8-11-16(12-9-7-10-13-16)18-15(17)14(3)5-2/h8,11,14H,4-7,9-10,12-13H2,1-3H3/b11-8+
InChIKeyGQCLERZJCOMZSJ-DHZHZOJOSA-N
MW252.40 g/mol
LogP4.63
Rot. Bonds6

About [1-[(E)-pent-1-enyl]cyclohexyl] 2-methylbutanoate

[1-[(E)-pent-1-enyl]cyclohexyl] 2-methylbutanoate (PubChem CID 172546319) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is [1-[(E)-pent-1-enyl]cyclohexyl] 2-methylbutanoate.

Molecular Properties

Compound Name[1-[(E)-pent-1-enyl]cyclohexyl] 2-methylbutanoate
PubChem CID172546319
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name[1-[(E)-pent-1-enyl]cyclohexyl] 2-methylbutanoate
SMILESCCC/C=C/C1(OC(=O)C(C)CC)CCCCC1
InChIInChI=1S/C16H28O2/c1-4-6-8-11-16(12-9-7-10-13-16)18-15(17)14(3)5-2/h8,11,14H,4-7,9-10,12-13H2,1-3H3/b11-8+
InChIKeyGQCLERZJCOMZSJ-DHZHZOJOSA-N
XLogP4.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1-pentan-3-ylcyclopentyl) 2-methylbutanoate
CID 121368391
(1-butylcyclopentyl) 2-methylbutanoate
CID 58776787
hex-2-enyl 2-methylbutanoate
CID 527116
[1-[(E)-3-methylpent-1-enyl]cyclohexyl] acetate
CID 118541075
[1-(3-methylpentan-3-yl)cyclopentyl] 2-methylbutanoate
CID 122644606
[(3S)-3-methyl-1,4-dioxaspiro[4.5]decan-3-yl] 2-methylbutanoate
CID 172693361
(1-ethylcyclopentyl) 2-methylpentanoate
CID 70972017
(1-ethylcyclopentyl) 2-methylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate
CID 163540697
[2-(1-methylcyclohexyl)-2-adamantyl] 2-methylbutanoate
CID 122644604
[1-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]cyclohexyl] 2-methylbutanoate
CID 58005024
(1-methylcyclohexyl) 2-propyldec-6-enoate
CID 154021076
6-(1-pent-1-enylcyclopentyl)hexaneperoxoic acid
CID 170567263

Frequently Asked Questions

What is the IUPAC name of [1-[(E)-pent-1-enyl]cyclohexyl] 2-methylbutanoate?
The IUPAC name of [1-[(E)-pent-1-enyl]cyclohexyl] 2-methylbutanoate (CID 172546319) is [1-[(E)-pent-1-enyl]cyclohexyl] 2-methylbutanoate.
What is the SMILES notation for [1-[(E)-pent-1-enyl]cyclohexyl] 2-methylbutanoate?
The canonical SMILES for [1-[(E)-pent-1-enyl]cyclohexyl] 2-methylbutanoate is CCC/C=C/C1(OC(=O)C(C)CC)CCCCC1.
What is the InChIKey of [1-[(E)-pent-1-enyl]cyclohexyl] 2-methylbutanoate?
The InChIKey is GQCLERZJCOMZSJ-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H28O2/c1-4-6-8-11-16(12-9-7-10-13-16)18-15(17)14(3)5-2/h8,11,14H,4-7,9-10,12-13H2,1-3H3/b11-8+.
What are the key properties of [1-[(E)-pent-1-enyl]cyclohexyl] 2-methylbutanoate?
[1-[(E)-pent-1-enyl]cyclohexyl] 2-methylbutanoate has a molecular weight of 252.40 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(E)-pent-1-enyl]cyclohexyl] 2-methylbutanoate is sourced from PubChem (CID 172546319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).