benzyl (Z)-3-methylhex-2-enoate

C14H18O2 — CID 70913507

IUPACbenzyl (Z)-3-methylhex-2-enoate
SMILESCCC/C(C)=C\C(=O)OCc1ccccc1
InChIInChI=1S/C14H18O2/c1-3-7-12(2)10-14(15)16-11-13-8-5-4-6-9-13/h4-6,8-10H,3,7,11H2,1-2H3/b12-10-
InChIKeyZKMYNVIXBVWTFA-BENRWUELSA-N
MW218.30 g/mol
LogP3.48
Rot. Bonds5

About benzyl (Z)-3-methylhex-2-enoate

benzyl (Z)-3-methylhex-2-enoate (PubChem CID 70913507) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is benzyl (Z)-3-methylhex-2-enoate.

Molecular Properties

Compound Namebenzyl (Z)-3-methylhex-2-enoate
PubChem CID70913507
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Namebenzyl (Z)-3-methylhex-2-enoate
SMILESCCC/C(C)=C\C(=O)OCc1ccccc1
InChIInChI=1S/C14H18O2/c1-3-7-12(2)10-14(15)16-11-13-8-5-4-6-9-13/h4-6,8-10H,3,7,11H2,1-2H3/b12-10-
InChIKeyZKMYNVIXBVWTFA-BENRWUELSA-N
XLogP3.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl (Z)-3-methylhex-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 3-methylpent-2-enoate
CID 123956810
benzyl (E)-3-chlorobut-2-enoate
CID 122382753
benzyl (Z)-3-(dimethylamino)but-2-enoate
CID 139616986
benzyl (Z)-3-acetamidobut-2-enoate
CID 11031773
ethyl (Z)-3-methyl-4-phenylbut-2-enoate
CID 14661101
benzyl (Z)-3-amino-3-(dimethylamino)prop-2-enoate
CID 70610366
benzyl hex-2-enoate
CID 3828590
benzyl butanoate;propanoic acid
CID 175271849
benzyl (E)-3,4-diiodobut-2-enoate
CID 122382750
dibenzyl (Z)-2-aminobut-2-enedioate
CID 138567184
benzyl acetate
CID 8785
(Z)-3-phenylmethoxybut-2-enoic acid
CID 101194164

Frequently Asked Questions

What is the IUPAC name of benzyl (Z)-3-methylhex-2-enoate?
The IUPAC name of benzyl (Z)-3-methylhex-2-enoate (CID 70913507) is benzyl (Z)-3-methylhex-2-enoate.
What is the SMILES notation for benzyl (Z)-3-methylhex-2-enoate?
The canonical SMILES for benzyl (Z)-3-methylhex-2-enoate is CCC/C(C)=C\C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (Z)-3-methylhex-2-enoate?
The InChIKey is ZKMYNVIXBVWTFA-BENRWUELSA-N. The full InChI is InChI=1S/C14H18O2/c1-3-7-12(2)10-14(15)16-11-13-8-5-4-6-9-13/h4-6,8-10H,3,7,11H2,1-2H3/b12-10-.
What are the key properties of benzyl (Z)-3-methylhex-2-enoate?
benzyl (Z)-3-methylhex-2-enoate has a molecular weight of 218.30 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (Z)-3-methylhex-2-enoate is sourced from PubChem (CID 70913507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).