2,4-dimethylpentyl 2-methylidenebutanoate

C12H22O2 — CID 156770832

IUPAC2,4-dimethylpentyl 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OCC(C)CC(C)C
InChIInChI=1S/C12H22O2/c1-6-11(5)12(13)14-8-10(4)7-9(2)3/h9-10H,5-8H2,1-4H3
InChIKeyYAEMVWAJBSYLDU-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.18
Rot. Bonds6

About 2,4-dimethylpentyl 2-methylidenebutanoate

2,4-dimethylpentyl 2-methylidenebutanoate (PubChem CID 156770832) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 2,4-dimethylpentyl 2-methylidenebutanoate.

Molecular Properties

Compound Name2,4-dimethylpentyl 2-methylidenebutanoate
PubChem CID156770832
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name2,4-dimethylpentyl 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OCC(C)CC(C)C
InChIInChI=1S/C12H22O2/c1-6-11(5)12(13)14-8-10(4)7-9(2)3/h9-10H,5-8H2,1-4H3
InChIKeyYAEMVWAJBSYLDU-UHFFFAOYSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.18
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-methylbutyl 2-methylidenebutanoate
CID 57090354
3-O-[3-(2-ethoxycarbonylprop-2-enoyloxy)-2-methylpropyl] 1-O-ethyl 2-methylidenepropanedioate
CID 155375651
[2,4-dimethyl-5-(2-methylprop-2-enoyloxy)pentyl]-triethylphosphanium
CID 134171436
[2,5-dimethyl-4-(2-methylprop-2-enoyloxymethyl)hexyl] 2-methylprop-2-enoate
CID 139804222
[2-methyl-4-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
CID 19428958
[2,7,9-trimethyl-10-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate
CID 175542458
2-methylpropyl 4-hydroxy-2-methylidenebutanoate
CID 175422489
bis(ethyl 2-methylidenebutanoate);propanedioic acid
CID 87587562
[(2S)-2-methylbutyl] (3S)-3-hydroxy-2-methylidenebutanoate
CID 163002337
ethyl 2-[2-(2-methylpropoxy)ethoxymethyl]prop-2-enoate
CID 106446640
prop-2-enyl 2-methylidenebutanoate
CID 12684713
4-(2,4-dimethylpentoxy)-4-oxobut-2-enoic acid
CID 54038646

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpentyl 2-methylidenebutanoate?
The IUPAC name of 2,4-dimethylpentyl 2-methylidenebutanoate (CID 156770832) is 2,4-dimethylpentyl 2-methylidenebutanoate.
What is the SMILES notation for 2,4-dimethylpentyl 2-methylidenebutanoate?
The canonical SMILES for 2,4-dimethylpentyl 2-methylidenebutanoate is C=C(CC)C(=O)OCC(C)CC(C)C.
What is the InChIKey of 2,4-dimethylpentyl 2-methylidenebutanoate?
The InChIKey is YAEMVWAJBSYLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-6-11(5)12(13)14-8-10(4)7-9(2)3/h9-10H,5-8H2,1-4H3.
What are the key properties of 2,4-dimethylpentyl 2-methylidenebutanoate?
2,4-dimethylpentyl 2-methylidenebutanoate has a molecular weight of 198.31 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpentyl 2-methylidenebutanoate is sourced from PubChem (CID 156770832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).