(3-ethyl-4,4-dimethyldecan-3-yl) prop-2-enoate

C17H32O2 — CID 164546468

IUPAC(3-ethyl-4,4-dimethyldecan-3-yl) prop-2-enoate
SMILESC=CC(=O)OC(CC)(CC)C(C)(C)CCCCCC
InChIInChI=1S/C17H32O2/c1-7-11-12-13-14-16(5,6)17(9-3,10-4)19-15(18)8-2/h8H,2,7,9-14H2,1,3-6H3
InChIKeyJGUOPXCSDFFWND-UHFFFAOYSA-N
MW268.44 g/mol
LogP5.27
Rot. Bonds10

About (3-ethyl-4,4-dimethyldecan-3-yl) prop-2-enoate

(3-ethyl-4,4-dimethyldecan-3-yl) prop-2-enoate (PubChem CID 164546468) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is (3-ethyl-4,4-dimethyldecan-3-yl) prop-2-enoate.

Molecular Properties

Compound Name(3-ethyl-4,4-dimethyldecan-3-yl) prop-2-enoate
PubChem CID164546468
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Name(3-ethyl-4,4-dimethyldecan-3-yl) prop-2-enoate
SMILESC=CC(=O)OC(CC)(CC)C(C)(C)CCCCCC
InChIInChI=1S/C17H32O2/c1-7-11-12-13-14-16(5,6)17(9-3,10-4)19-15(18)8-2/h8H,2,7,9-14H2,1,3-6H3
InChIKeyJGUOPXCSDFFWND-UHFFFAOYSA-N
XLogP5.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.44
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[tri(prop-2-enoyloxy)methyl]octan-3-yl prop-2-enoate
CID 141378337
7-pentyltridecan-7-yl prop-2-enoate
CID 166072578
sodium 2-methanidylhexadecan-2-yl prop-2-enoate
CID 175848544
3-carbamoylpentadecan-3-yl prop-2-enoate
CID 141278138
(2-ethyl-2-methyloctyl) prop-2-enoate
CID 129132567
tert-butyl prop-2-enoate;1-dodecylperoxydodecane
CID 158045908
(3-butyl-3-methyldecan-2-yl) prop-2-enoate
CID 138569180
(1-dodecoxy-1-prop-2-enoyloxytridecyl) prop-2-enoate;hydrate
CID 158117843
4-carbamoyloctadecan-4-yl prop-2-enoate
CID 87315191
2-[ethyl(methyl)amino]heptan-2-yl prop-2-enoate
CID 175005833
(3,5-diethyl-4,4-dihydroxy-5-methylheptan-3-yl) prop-2-enoate
CID 155067802
(2,7-dimethyl-7-prop-2-enoyloxyoctan-2-yl) prop-2-enoate
CID 131723132

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-4,4-dimethyldecan-3-yl) prop-2-enoate?
The IUPAC name of (3-ethyl-4,4-dimethyldecan-3-yl) prop-2-enoate (CID 164546468) is (3-ethyl-4,4-dimethyldecan-3-yl) prop-2-enoate.
What is the SMILES notation for (3-ethyl-4,4-dimethyldecan-3-yl) prop-2-enoate?
The canonical SMILES for (3-ethyl-4,4-dimethyldecan-3-yl) prop-2-enoate is C=CC(=O)OC(CC)(CC)C(C)(C)CCCCCC.
What is the InChIKey of (3-ethyl-4,4-dimethyldecan-3-yl) prop-2-enoate?
The InChIKey is JGUOPXCSDFFWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O2/c1-7-11-12-13-14-16(5,6)17(9-3,10-4)19-15(18)8-2/h8H,2,7,9-14H2,1,3-6H3.
What are the key properties of (3-ethyl-4,4-dimethyldecan-3-yl) prop-2-enoate?
(3-ethyl-4,4-dimethyldecan-3-yl) prop-2-enoate has a molecular weight of 268.44 g/mol, XLogP of 5.27, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-4,4-dimethyldecan-3-yl) prop-2-enoate is sourced from PubChem (CID 164546468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).