benzyl 3-methylpent-2-enoate

C13H16O2 — CID 123956810

IUPACbenzyl 3-methylpent-2-enoate
SMILESCCC(C)=CC(=O)OCc1ccccc1
InChIInChI=1S/C13H16O2/c1-3-11(2)9-13(14)15-10-12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3
InChIKeyYGHBSMQHYOFOJY-UHFFFAOYSA-N
MW204.27 g/mol
LogP3.09
Rot. Bonds4

About benzyl 3-methylpent-2-enoate

benzyl 3-methylpent-2-enoate (PubChem CID 123956810) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is benzyl 3-methylpent-2-enoate.

Molecular Properties

Compound Namebenzyl 3-methylpent-2-enoate
PubChem CID123956810
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Namebenzyl 3-methylpent-2-enoate
SMILESCCC(C)=CC(=O)OCc1ccccc1
InChIInChI=1S/C13H16O2/c1-3-11(2)9-13(14)15-10-12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3
InChIKeyYGHBSMQHYOFOJY-UHFFFAOYSA-N
XLogP3.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl (Z)-3-methylhex-2-enoate
CID 70913507
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 (E)-3,4-diiodobut-2-enoate
CID 122382750
dibenzyl (Z)-2-aminobut-2-enedioate
CID 138567184
ethane;ethyl (Z)-4-oxo-3-phenylmethoxybut-2-enoate;prop-1-en-2-amine
CID 143914934
benzyl acetate
CID 8785
(Z)-3-phenylmethoxybut-2-enoic acid
CID 101194164
benzyl (E)-but-2-enoate
CID 5356259

Frequently Asked Questions

What is the IUPAC name of benzyl 3-methylpent-2-enoate?
The IUPAC name of benzyl 3-methylpent-2-enoate (CID 123956810) is benzyl 3-methylpent-2-enoate.
What is the SMILES notation for benzyl 3-methylpent-2-enoate?
The canonical SMILES for benzyl 3-methylpent-2-enoate is CCC(C)=CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-methylpent-2-enoate?
The InChIKey is YGHBSMQHYOFOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-3-11(2)9-13(14)15-10-12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3.
What are the key properties of benzyl 3-methylpent-2-enoate?
benzyl 3-methylpent-2-enoate has a molecular weight of 204.27 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-methylpent-2-enoate is sourced from PubChem (CID 123956810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).