2-methylbutyl 2-methylidenebutanoate

C10H18O2 — CID 57090354

IUPAC2-methylbutyl 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OCC(C)CC
InChIInChI=1S/C10H18O2/c1-5-8(3)7-12-10(11)9(4)6-2/h8H,4-7H2,1-3H3
InChIKeyKJJNWHHOXKFTHO-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.54
Rot. Bonds5

About 2-methylbutyl 2-methylidenebutanoate

2-methylbutyl 2-methylidenebutanoate (PubChem CID 57090354) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 2-methylbutyl 2-methylidenebutanoate.

Molecular Properties

Compound Name2-methylbutyl 2-methylidenebutanoate
PubChem CID57090354
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name2-methylbutyl 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OCC(C)CC
InChIInChI=1S/C10H18O2/c1-5-8(3)7-12-10(11)9(4)6-2/h8H,4-7H2,1-3H3
InChIKeyKJJNWHHOXKFTHO-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,4-dimethylpentyl 2-methylidenebutanoate
CID 156770832
[(2S)-2-methylbutyl] (3S)-3-hydroxy-2-methylidenebutanoate
CID 163002337
2-methylbutyl 2-prop-2-enoyloxyprop-2-enoate
CID 139836551
4-(2-methylbutoxycarbonyl)penta-2,4-dienoic acid
CID 87339303
[(2R)-2-methylbutyl] (Z)-2-methylbut-2-enoate
CID 92973620
ethyl 10-methyl-2-methylidenedodecanoate
CID 139878414
2-methyl-1-prop-1-en-2-yloxybutane
CID 123339026
2-methylbutyl acetate
CID 90958828
3-O-[3-(2-ethoxycarbonylprop-2-enoyloxy)-2-methylpropyl] 1-O-ethyl 2-methylidenepropanedioate
CID 155375651
methane;2-methylbutyl acetate
CID 160631044
ethyl 2-[[ethyl(2-methylbutyl)amino]methyl]prop-2-enoate
CID 79477343
bis(ethyl 2-methylidenebutanoate);propanedioic acid
CID 87587562

Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl 2-methylidenebutanoate?
The IUPAC name of 2-methylbutyl 2-methylidenebutanoate (CID 57090354) is 2-methylbutyl 2-methylidenebutanoate.
What is the SMILES notation for 2-methylbutyl 2-methylidenebutanoate?
The canonical SMILES for 2-methylbutyl 2-methylidenebutanoate is C=C(CC)C(=O)OCC(C)CC.
What is the InChIKey of 2-methylbutyl 2-methylidenebutanoate?
The InChIKey is KJJNWHHOXKFTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-5-8(3)7-12-10(11)9(4)6-2/h8H,4-7H2,1-3H3.
What are the key properties of 2-methylbutyl 2-methylidenebutanoate?
2-methylbutyl 2-methylidenebutanoate 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 2-methylbutyl 2-methylidenebutanoate is sourced from PubChem (CID 57090354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).