3-methylhexan-3-yl prop-2-enoate

C10H18O2 — CID 87498844

IUPAC3-methylhexan-3-yl prop-2-enoate
SMILESC=CC(=O)OC(C)(CC)CCC
InChIInChI=1S/C10H18O2/c1-5-8-10(4,7-3)12-9(11)6-2/h6H,2,5,7-8H2,1,3-4H3
InChIKeyXKYFFTQQYYNDSL-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.68
Rot. Bonds5

About 3-methylhexan-3-yl prop-2-enoate

3-methylhexan-3-yl prop-2-enoate (PubChem CID 87498844) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 3-methylhexan-3-yl prop-2-enoate.

Molecular Properties

Compound Name3-methylhexan-3-yl prop-2-enoate
PubChem CID87498844
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name3-methylhexan-3-yl prop-2-enoate
SMILESC=CC(=O)OC(C)(CC)CCC
InChIInChI=1S/C10H18O2/c1-5-8-10(4,7-3)12-9(11)6-2/h6H,2,5,7-8H2,1,3-4H3
InChIKeyXKYFFTQQYYNDSL-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
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

(8-hydroxy-4-methyloctan-4-yl) prop-2-enoate
CID 174476432
(1-chloro-2-methylbutan-2-yl) prop-2-enoate
CID 20643700
propan-2-yl (4R)-4-methyl-4-prop-2-enoyloxyhexanoate
CID 122494016
(3-methyl-2-oxohexan-3-yl) prop-2-enoate
CID 177124679
(2-hydroxy-3-prop-2-enoyloxyhexan-3-yl) prop-2-enoate
CID 141398047
3-methoxyhexan-3-yl prop-2-enoate
CID 118937172
[2-methyl-2-[(2S)-2-methyl-2-prop-2-enoyloxybutoxy]butyl] prop-2-enoate
CID 118346070
bis(3-methylhexan-3-yl) butanedioate
CID 22726145
5,8-dimethyldecan-5-yl prop-2-enoate
CID 175185909
4-ethyloctan-4-yl prop-2-enoate
CID 164546411
2,3,3-trimethylpentan-2-yl prop-2-enoate
CID 129167601
4-prop-2-enoyloxyoctan-4-yl prop-2-enoate
CID 141007070

Frequently Asked Questions

What is the IUPAC name of 3-methylhexan-3-yl prop-2-enoate?
The IUPAC name of 3-methylhexan-3-yl prop-2-enoate (CID 87498844) is 3-methylhexan-3-yl prop-2-enoate.
What is the SMILES notation for 3-methylhexan-3-yl prop-2-enoate?
The canonical SMILES for 3-methylhexan-3-yl prop-2-enoate is C=CC(=O)OC(C)(CC)CCC.
What is the InChIKey of 3-methylhexan-3-yl prop-2-enoate?
The InChIKey is XKYFFTQQYYNDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-5-8-10(4,7-3)12-9(11)6-2/h6H,2,5,7-8H2,1,3-4H3.
What are the key properties of 3-methylhexan-3-yl prop-2-enoate?
3-methylhexan-3-yl prop-2-enoate has a molecular weight of 170.25 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylhexan-3-yl prop-2-enoate is sourced from PubChem (CID 87498844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).