(3-ethyl-4-methyloctan-3-yl) prop-2-enoate

C14H26O2 — CID 164546565

IUPAC(3-ethyl-4-methyloctan-3-yl) prop-2-enoate
SMILESC=CC(=O)OC(CC)(CC)C(C)CCCC
InChIInChI=1S/C14H26O2/c1-6-10-11-12(5)14(8-3,9-4)16-13(15)7-2/h7,12H,2,6,8-11H2,1,3-5H3
InChIKeyVNKKRQWUYDTZEX-UHFFFAOYSA-N
MW226.36 g/mol
LogP4.10
Rot. Bonds8

About (3-ethyl-4-methyloctan-3-yl) prop-2-enoate

(3-ethyl-4-methyloctan-3-yl) prop-2-enoate (PubChem CID 164546565) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is (3-ethyl-4-methyloctan-3-yl) prop-2-enoate.

Molecular Properties

Compound Name(3-ethyl-4-methyloctan-3-yl) prop-2-enoate
PubChem CID164546565
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name(3-ethyl-4-methyloctan-3-yl) prop-2-enoate
SMILESC=CC(=O)OC(CC)(CC)C(C)CCCC
InChIInChI=1S/C14H26O2/c1-6-10-11-12(5)14(8-3,9-4)16-13(15)7-2/h7,12H,2,6,8-11H2,1,3-5H3
InChIKeyVNKKRQWUYDTZEX-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.10
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

3,4-diethylhexan-3-yl prop-2-enoate
CID 175395988
(3-ethyl-4-methyldecan-3-yl) 2-methylprop-2-enoate
CID 164546755
7-pentyltridecan-7-yl prop-2-enoate
CID 166072578
(1-chloro-2-methylbutan-2-yl) prop-2-enoate
CID 20643700
3-methylhexan-3-yl prop-2-enoate
CID 87498844
5,8-dimethyldecan-5-yl prop-2-enoate
CID 175185909
4-ethyloctan-4-yl prop-2-enoate
CID 164546411
(8-methyl-3-prop-2-enoyloxynonan-3-yl) prop-2-enoate
CID 167442239
3-methyl-2-prop-2-enoyloxy-2-propyloctanedioic acid
CID 141222870
4-prop-2-enoyloxyoctan-4-yl prop-2-enoate
CID 141007070
6-methyl-2-pentyl-6-prop-2-enoyloxyheptanoic acid
CID 174810891
(3-ethyl-4,4-dimethyldecan-3-yl) prop-2-enoate
CID 164546468

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-4-methyloctan-3-yl) prop-2-enoate?
The IUPAC name of (3-ethyl-4-methyloctan-3-yl) prop-2-enoate (CID 164546565) is (3-ethyl-4-methyloctan-3-yl) prop-2-enoate.
What is the SMILES notation for (3-ethyl-4-methyloctan-3-yl) prop-2-enoate?
The canonical SMILES for (3-ethyl-4-methyloctan-3-yl) prop-2-enoate is C=CC(=O)OC(CC)(CC)C(C)CCCC.
What is the InChIKey of (3-ethyl-4-methyloctan-3-yl) prop-2-enoate?
The InChIKey is VNKKRQWUYDTZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-6-10-11-12(5)14(8-3,9-4)16-13(15)7-2/h7,12H,2,6,8-11H2,1,3-5H3.
What are the key properties of (3-ethyl-4-methyloctan-3-yl) prop-2-enoate?
(3-ethyl-4-methyloctan-3-yl) prop-2-enoate has a molecular weight of 226.36 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-4-methyloctan-3-yl) prop-2-enoate is sourced from PubChem (CID 164546565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).