(3-ethylcyclohexyl) 2-methylidenebutanoate

C13H22O2 — CID 156770755

IUPAC(3-ethylcyclohexyl) 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OC1CCCC(CC)C1
InChIInChI=1S/C13H22O2/c1-4-10(3)13(14)15-12-8-6-7-11(5-2)9-12/h11-12H,3-9H2,1-2H3
InChIKeyNDKCKRWPEPVPAA-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.46
Rot. Bonds4

About (3-ethylcyclohexyl) 2-methylidenebutanoate

(3-ethylcyclohexyl) 2-methylidenebutanoate (PubChem CID 156770755) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (3-ethylcyclohexyl) 2-methylidenebutanoate.

Molecular Properties

Compound Name(3-ethylcyclohexyl) 2-methylidenebutanoate
PubChem CID156770755
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(3-ethylcyclohexyl) 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OC1CCCC(CC)C1
InChIInChI=1S/C13H22O2/c1-4-10(3)13(14)15-12-8-6-7-11(5-2)9-12/h11-12H,3-9H2,1-2H3
InChIKeyNDKCKRWPEPVPAA-UHFFFAOYSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.46
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

cyclododecyl 2-methylidenebutanoate
CID 57244431
(3-ethylcyclohexyl) (2R)-2-aminopropanoate
CID 78967083
(3,3-dimethylcyclohexyl) 2-methylidenebutanoate
CID 156770846
(3-decylcyclohexyl) 2-methylprop-2-enoate
CID 141237299
spiro[5.5]undecan-4-yl 2-methylidenebutanoate
CID 91579712
(3-ethylcyclohexyl) (2R)-piperidine-2-carboxylate
CID 79034769
(3-ethylcyclohexyl) 4-amino-2-hydroxybutanoate
CID 107837631
(3S)-1-ethoxy-3-ethylcyclohexane
CID 144585145
cyclopentylmethyl 2-methylidenebutanoate
CID 156770816
(3-ethylcyclohexyl) (3R)-piperidine-3-carboxylate
CID 81121055
(3-ethylcyclohexyl) (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
CID 64712694
(4-ethylcyclohexyl) 2-methylprop-2-enoate
CID 22250722

Frequently Asked Questions

What is the IUPAC name of (3-ethylcyclohexyl) 2-methylidenebutanoate?
The IUPAC name of (3-ethylcyclohexyl) 2-methylidenebutanoate (CID 156770755) is (3-ethylcyclohexyl) 2-methylidenebutanoate.
What is the SMILES notation for (3-ethylcyclohexyl) 2-methylidenebutanoate?
The canonical SMILES for (3-ethylcyclohexyl) 2-methylidenebutanoate is C=C(CC)C(=O)OC1CCCC(CC)C1.
What is the InChIKey of (3-ethylcyclohexyl) 2-methylidenebutanoate?
The InChIKey is NDKCKRWPEPVPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-4-10(3)13(14)15-12-8-6-7-11(5-2)9-12/h11-12H,3-9H2,1-2H3.
What are the key properties of (3-ethylcyclohexyl) 2-methylidenebutanoate?
(3-ethylcyclohexyl) 2-methylidenebutanoate has a molecular weight of 210.32 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylcyclohexyl) 2-methylidenebutanoate is sourced from PubChem (CID 156770755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).