(2-benzylcyclohexen-1-yl) propanoate

C16H20O2 — CID 11128542

IUPAC(2-benzylcyclohexen-1-yl) propanoate
SMILESCCC(=O)OC1=C(Cc2ccccc2)CCCC1
InChIInChI=1S/C16H20O2/c1-2-16(17)18-15-11-7-6-10-14(15)12-13-8-4-3-5-9-13/h3-5,8-9H,2,6-7,10-12H2,1H3
InChIKeyKOFKXYRHDKSERA-UHFFFAOYSA-N
MW244.33 g/mol
LogP4.01
Rot. Bonds4

About (2-benzylcyclohexen-1-yl) propanoate

(2-benzylcyclohexen-1-yl) propanoate (PubChem CID 11128542) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is (2-benzylcyclohexen-1-yl) propanoate.

Molecular Properties

Compound Name(2-benzylcyclohexen-1-yl) propanoate
PubChem CID11128542
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name(2-benzylcyclohexen-1-yl) propanoate
SMILESCCC(=O)OC1=C(Cc2ccccc2)CCCC1
InChIInChI=1S/C16H20O2/c1-2-16(17)18-15-11-7-6-10-14(15)12-13-8-4-3-5-9-13/h3-5,8-9H,2,6-7,10-12H2,1H3
InChIKeyKOFKXYRHDKSERA-UHFFFAOYSA-N
XLogP4.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5-benzyl-3,6-dihydro-2H-thiopyran-4-yl) propanoate
CID 11747431
[4-(benzylsulfanylmethyl)phenyl] propanoate
CID 150328097
phenyl propanoate
CID 161258381
CID 161494205
CID 161494205
benzyl-dihydroxy-(5-propanoyloxy-2,3-dihydrofuran-4-yl)phosphanium
CID 57047837
(2-phenylacetyl) propanoate
CID 91029268
[4-[4-[[4-(4-propanoyloxyphenyl)phenyl]methyl]phenyl]phenyl] propanoate
CID 155670242
benzyl propanoate;hydrochloride
CID 140986165
phenyl propanoate;3-phenylpropanoic acid
CID 157245638
ethylbenzene;methane;bis(1,2,3,4-tetrahydronaphthalene)
CID 159734634
acetamide;phenyl propanoate
CID 175120271
propanoyl 3-phenylpropanoate
CID 19437711

Frequently Asked Questions

What is the IUPAC name of (2-benzylcyclohexen-1-yl) propanoate?
The IUPAC name of (2-benzylcyclohexen-1-yl) propanoate (CID 11128542) is (2-benzylcyclohexen-1-yl) propanoate.
What is the SMILES notation for (2-benzylcyclohexen-1-yl) propanoate?
The canonical SMILES for (2-benzylcyclohexen-1-yl) propanoate is CCC(=O)OC1=C(Cc2ccccc2)CCCC1.
What is the InChIKey of (2-benzylcyclohexen-1-yl) propanoate?
The InChIKey is KOFKXYRHDKSERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2/c1-2-16(17)18-15-11-7-6-10-14(15)12-13-8-4-3-5-9-13/h3-5,8-9H,2,6-7,10-12H2,1H3.
What are the key properties of (2-benzylcyclohexen-1-yl) propanoate?
(2-benzylcyclohexen-1-yl) propanoate has a molecular weight of 244.33 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzylcyclohexen-1-yl) propanoate is sourced from PubChem (CID 11128542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).