(1-methylcyclohex-3-en-1-yl) benzoate

C14H16O2 — CID 134859069

IUPAC(1-methylcyclohex-3-en-1-yl) benzoate
SMILESCC1(OC(=O)c2ccccc2)CC=CCC1
InChIInChI=1S/C14H16O2/c1-14(10-6-3-7-11-14)16-13(15)12-8-4-2-5-9-12/h2-6,8-9H,7,10-11H2,1H3
InChIKeyRQVWHIDTVSIMCR-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.34
Rot. Bonds2

About (1-methylcyclohex-3-en-1-yl) benzoate

(1-methylcyclohex-3-en-1-yl) benzoate (PubChem CID 134859069) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is (1-methylcyclohex-3-en-1-yl) benzoate.

Molecular Properties

Compound Name(1-methylcyclohex-3-en-1-yl) benzoate
PubChem CID134859069
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name(1-methylcyclohex-3-en-1-yl) benzoate
SMILESCC1(OC(=O)c2ccccc2)CC=CCC1
InChIInChI=1S/C14H16O2/c1-14(10-6-3-7-11-14)16-13(15)12-8-4-2-5-9-12/h2-6,8-9H,7,10-11H2,1H3
InChIKeyRQVWHIDTVSIMCR-UHFFFAOYSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.34
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-methylcyclopropyl) benzoate
CID 14416714
1-benzoyloxycyclopropane-1-carboxylic acid
CID 170565634
(2,5,5-trimethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-yl) benzoate
CID 70476402
(2,2-dibromo-1-methylcyclopropyl) benzoate
CID 134894705
(1-methylcyclopropyl)methyl benzoate
CID 10465127
(1-methylcyclopent-3-en-1-yl)-phenylmethanone
CID 11106063
(1,2-dimethylcyclohexyl) benzoate
CID 67593313
bis(3-methyloxetan-3-yl) benzene-1,4-dicarboxylate
CID 100920203
[1-(methylamino)cyclopropyl]methyl benzoate
CID 155255956
(1-methylcyclohexyl)oxy benzenecarboperoxoate
CID 88511875
(4-benzoyloxydithiolan-4-yl) benzoate
CID 10291296
(1-carbonochloridoylcyclopentyl) benzoate
CID 125471954

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclohex-3-en-1-yl) benzoate?
The IUPAC name of (1-methylcyclohex-3-en-1-yl) benzoate (CID 134859069) is (1-methylcyclohex-3-en-1-yl) benzoate.
What is the SMILES notation for (1-methylcyclohex-3-en-1-yl) benzoate?
The canonical SMILES for (1-methylcyclohex-3-en-1-yl) benzoate is CC1(OC(=O)c2ccccc2)CC=CCC1.
What is the InChIKey of (1-methylcyclohex-3-en-1-yl) benzoate?
The InChIKey is RQVWHIDTVSIMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-14(10-6-3-7-11-14)16-13(15)12-8-4-2-5-9-12/h2-6,8-9H,7,10-11H2,1H3.
What are the key properties of (1-methylcyclohex-3-en-1-yl) benzoate?
(1-methylcyclohex-3-en-1-yl) benzoate has a molecular weight of 216.28 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclohex-3-en-1-yl) benzoate is sourced from PubChem (CID 134859069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).