4-methylheptan-3-yl 2-methylidenebutanoate

C13H24O2 — CID 156770822

IUPAC4-methylheptan-3-yl 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OC(CC)C(C)CCC
InChIInChI=1S/C13H24O2/c1-6-9-11(5)12(8-3)15-13(14)10(4)7-2/h11-12H,4,6-9H2,1-3,5H3
InChIKeyDSXMKJBBDAJOJI-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.71
Rot. Bonds7

About 4-methylheptan-3-yl 2-methylidenebutanoate

4-methylheptan-3-yl 2-methylidenebutanoate (PubChem CID 156770822) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 4-methylheptan-3-yl 2-methylidenebutanoate.

Molecular Properties

Compound Name4-methylheptan-3-yl 2-methylidenebutanoate
PubChem CID156770822
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name4-methylheptan-3-yl 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OC(CC)C(C)CCC
InChIInChI=1S/C13H24O2/c1-6-9-11(5)12(8-3)15-13(14)10(4)7-2/h11-12H,4,6-9H2,1-3,5H3
InChIKeyDSXMKJBBDAJOJI-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.71
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

3-methylhexan-2-yl 2-methylidenebutanoate;5-methyl-2-methylideneoctanoic acid
CID 175512172
heptan-3-yl 2-methylidenebutanoate
CID 156770774
[1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)hexan-3-yl] 2-methylidenebutanoate
CID 59217559
1,4-bis(4-methylheptan-3-yloxy)-1,4-dioxobutane-2-sulfonic acid
CID 101087304
1-O-decyl 4-O-(4-methylheptan-3-yl) butanedioate
CID 91701828
4-O-(4-methylheptan-3-yl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730754
3,4,4-trimethylpentan-2-yl 2-methylidenebutanoate
CID 156770840
1-O-hexadecyl 5-O-(4-methylheptan-3-yl) pentanedioate
CID 91707815
hydron;methyl 2-methylidenebutanoate
CID 174760127
4-methylheptan-3-yl methanesulfonate
CID 90755743
2-methylbutyl 2-methylidenebutanoate
CID 57090354
methyl 2-methylidenebutanoate;propan-2-one
CID 174771904

Frequently Asked Questions

What is the IUPAC name of 4-methylheptan-3-yl 2-methylidenebutanoate?
The IUPAC name of 4-methylheptan-3-yl 2-methylidenebutanoate (CID 156770822) is 4-methylheptan-3-yl 2-methylidenebutanoate.
What is the SMILES notation for 4-methylheptan-3-yl 2-methylidenebutanoate?
The canonical SMILES for 4-methylheptan-3-yl 2-methylidenebutanoate is C=C(CC)C(=O)OC(CC)C(C)CCC.
What is the InChIKey of 4-methylheptan-3-yl 2-methylidenebutanoate?
The InChIKey is DSXMKJBBDAJOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-6-9-11(5)12(8-3)15-13(14)10(4)7-2/h11-12H,4,6-9H2,1-3,5H3.
What are the key properties of 4-methylheptan-3-yl 2-methylidenebutanoate?
4-methylheptan-3-yl 2-methylidenebutanoate has a molecular weight of 212.33 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylheptan-3-yl 2-methylidenebutanoate is sourced from PubChem (CID 156770822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).