butyl 4-methylpent-2-enoate

C10H18O2 — CID 91012872

IUPACbutyl 4-methylpent-2-enoate
SMILESCCCCOC(=O)C=CC(C)C
InChIInChI=1S/C10H18O2/c1-4-5-8-12-10(11)7-6-9(2)3/h6-7,9H,4-5,8H2,1-3H3
InChIKeyBEKMMRVHEWAYIX-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.54
Rot. Bonds5

About butyl 4-methylpent-2-enoate

butyl 4-methylpent-2-enoate (PubChem CID 91012872) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is butyl 4-methylpent-2-enoate.

Molecular Properties

Compound Namebutyl 4-methylpent-2-enoate
PubChem CID91012872
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Namebutyl 4-methylpent-2-enoate
SMILESCCCCOC(=O)C=CC(C)C
InChIInChI=1S/C10H18O2/c1-4-5-8-12-10(11)7-6-9(2)3/h6-7,9H,4-5,8H2,1-3H3
InChIKeyBEKMMRVHEWAYIX-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 57489595
CID 57489595
butane;dibutyl (Z)-but-2-enedioate;λ2-stannane
CID 173106858
butyl (E)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]peroxy-4-oxobut-2-enoate
CID 139958378
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
dibutyl (Z)-but-2-enedioate;ethane-1,2-diol
CID 175061979
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
butyl 4,8-dimethylnona-2,7-dienoate
CID 123347847
4-O-[2-[2-(4-butoxy-4-oxobut-2-enoyl)oxyethoxy]ethyl] 1-O-butyl but-2-enedioate
CID 54354439
1-O-butyl 4-O-(2-methoxyethyl) (Z)-but-2-enedioate
CID 87125961
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011
diundecyl (Z)-but-2-enedioate
CID 5354455

Frequently Asked Questions

What is the IUPAC name of butyl 4-methylpent-2-enoate?
The IUPAC name of butyl 4-methylpent-2-enoate (CID 91012872) is butyl 4-methylpent-2-enoate.
What is the SMILES notation for butyl 4-methylpent-2-enoate?
The canonical SMILES for butyl 4-methylpent-2-enoate is CCCCOC(=O)C=CC(C)C.
What is the InChIKey of butyl 4-methylpent-2-enoate?
The InChIKey is BEKMMRVHEWAYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-5-8-12-10(11)7-6-9(2)3/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of butyl 4-methylpent-2-enoate?
butyl 4-methylpent-2-enoate has a molecular weight of 170.25 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-methylpent-2-enoate is sourced from PubChem (CID 91012872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).