3,4-diethylhexan-3-yl prop-2-enoate

C13H24O2 — CID 175395988

IUPAC3,4-diethylhexan-3-yl prop-2-enoate
SMILESC=CC(=O)OC(CC)(CC)C(CC)CC
InChIInChI=1S/C13H24O2/c1-6-11(7-2)13(9-4,10-5)15-12(14)8-3/h8,11H,3,6-7,9-10H2,1-2,4-5H3
InChIKeyDLMMDKWXQDUJCY-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.71
Rot. Bonds7

About 3,4-diethylhexan-3-yl prop-2-enoate

3,4-diethylhexan-3-yl prop-2-enoate (PubChem CID 175395988) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 3,4-diethylhexan-3-yl prop-2-enoate.

Molecular Properties

Compound Name3,4-diethylhexan-3-yl prop-2-enoate
PubChem CID175395988
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name3,4-diethylhexan-3-yl prop-2-enoate
SMILESC=CC(=O)OC(CC)(CC)C(CC)CC
InChIInChI=1S/C13H24O2/c1-6-11(7-2)13(9-4,10-5)15-12(14)8-3/h8,11H,3,6-7,9-10H2,1-2,4-5H3
InChIKeyDLMMDKWXQDUJCY-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

2-(4-ethyl-4-prop-2-enoyloxyhexan-3-yl)oxyethyl prop-2-enoate
CID 150676668
(3-ethyl-4-silyloxysilylhexan-3-yl) prop-2-enoate
CID 173125451
(3-ethyl-4-methyloctan-3-yl) prop-2-enoate
CID 164546565
3-ethylpent-1-en-3-yl prop-2-enoate
CID 135009193
2-ethyl-2-prop-2-enoyloxypropanedioic acid
CID 174894826
2,3,3-trimethylpentan-2-yl prop-2-enoate
CID 129167601
[3-ethyl-2-methyl-2-(prop-2-enoyloxymethyl)pentyl] prop-2-enoate
CID 175965047
(4-ethyl-3-methylhexa-1,5-dien-3-yl) prop-2-enoate
CID 151459288
(2-amino-3-hydroxypentan-3-yl) prop-2-enoate
CID 154432849
3-methylhexan-3-yl prop-2-enoate
CID 87498844
(1-chloro-2-methylbutan-2-yl) prop-2-enoate
CID 20643700
tert-butyl prop-2-enoate
CID 158231977

Frequently Asked Questions

What is the IUPAC name of 3,4-diethylhexan-3-yl prop-2-enoate?
The IUPAC name of 3,4-diethylhexan-3-yl prop-2-enoate (CID 175395988) is 3,4-diethylhexan-3-yl prop-2-enoate.
What is the SMILES notation for 3,4-diethylhexan-3-yl prop-2-enoate?
The canonical SMILES for 3,4-diethylhexan-3-yl prop-2-enoate is C=CC(=O)OC(CC)(CC)C(CC)CC.
What is the InChIKey of 3,4-diethylhexan-3-yl prop-2-enoate?
The InChIKey is DLMMDKWXQDUJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-6-11(7-2)13(9-4,10-5)15-12(14)8-3/h8,11H,3,6-7,9-10H2,1-2,4-5H3.
What are the key properties of 3,4-diethylhexan-3-yl prop-2-enoate?
3,4-diethylhexan-3-yl prop-2-enoate 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 3,4-diethylhexan-3-yl prop-2-enoate is sourced from PubChem (CID 175395988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).