2-ethylhexyl 3,5,5-trimethyl-3-prop-1-en-2-ylhexanoate

C20H38O2 — CID 90802075

IUPAC2-ethylhexyl 3,5,5-trimethyl-3-prop-1-en-2-ylhexanoate
SMILESC=C(C)C(C)(CC(=O)OCC(CC)CCCC)CC(C)(C)C
InChIInChI=1S/C20H38O2/c1-9-11-12-17(10-2)14-22-18(21)13-20(8,16(3)4)15-19(5,6)7/h17H,3,9-15H2,1-2,4-8H3
InChIKeyWUGNIDZWFQZSTL-UHFFFAOYSA-N
MW310.52 g/mol
LogP6.15
Rot. Bonds10

About 2-ethylhexyl 3,5,5-trimethyl-3-prop-1-en-2-ylhexanoate

2-ethylhexyl 3,5,5-trimethyl-3-prop-1-en-2-ylhexanoate (PubChem CID 90802075) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is 2-ethylhexyl 3,5,5-trimethyl-3-prop-1-en-2-ylhexanoate.

Molecular Properties

Compound Name2-ethylhexyl 3,5,5-trimethyl-3-prop-1-en-2-ylhexanoate
PubChem CID90802075
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Name2-ethylhexyl 3,5,5-trimethyl-3-prop-1-en-2-ylhexanoate
SMILESC=C(C)C(C)(CC(=O)OCC(CC)CCCC)CC(C)(C)C
InChIInChI=1S/C20H38O2/c1-9-11-12-17(10-2)14-22-18(21)13-20(8,16(3)4)15-19(5,6)7/h17H,3,9-15H2,1-2,4-8H3
InChIKeyWUGNIDZWFQZSTL-UHFFFAOYSA-N
XLogP6.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,7-Dimethyl-6-octenyl 3,7-dimethyloct-6-enoate
CID 3086155
[(3S)-3,7-dimethyloct-6-enyl] (3R)-3,7-dimethyloct-6-enoate
CID 93482944
3,5,5-Trimethylhexyl oleate
CID 6433027
Ethyl 2-ethyl-2-prop-2-enylhexanoate
CID 15311378
2-Allyl-hexanoic acid ethyl ester
CID 24978297
(3-Fluoro-3,4-dimethylpent-4-enyl) 4-methylhexanoate
CID 164986238
ethyl (2S)-2-prop-2-enylhexanoate
CID 11126953
Ethyl 2-methyl-2-prop-1-en-2-ylcyclopropane-1-carboxylate
CID 12261399
Ethyl 5-methyl-4-methylidenehexanoate
CID 85705224
Ethyl 3,3-dipropylpent-4-enoate
CID 129742948
Ethyl 2-butyl-4,9-dimethyl-4,9-decadienoate
CID 129823685
Ethyl 5-methyl-2-prop-2-enylhex-5-enoate
CID 134916618

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3,5,5-trimethyl-3-prop-1-en-2-ylhexanoate?
The IUPAC name of 2-ethylhexyl 3,5,5-trimethyl-3-prop-1-en-2-ylhexanoate (CID 90802075) is 2-ethylhexyl 3,5,5-trimethyl-3-prop-1-en-2-ylhexanoate.
What is the SMILES notation for 2-ethylhexyl 3,5,5-trimethyl-3-prop-1-en-2-ylhexanoate?
The canonical SMILES for 2-ethylhexyl 3,5,5-trimethyl-3-prop-1-en-2-ylhexanoate is C=C(C)C(C)(CC(=O)OCC(CC)CCCC)CC(C)(C)C.
What is the InChIKey of 2-ethylhexyl 3,5,5-trimethyl-3-prop-1-en-2-ylhexanoate?
The InChIKey is WUGNIDZWFQZSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2/c1-9-11-12-17(10-2)14-22-18(21)13-20(8,16(3)4)15-19(5,6)7/h17H,3,9-15H2,1-2,4-8H3.
What are the key properties of 2-ethylhexyl 3,5,5-trimethyl-3-prop-1-en-2-ylhexanoate?
2-ethylhexyl 3,5,5-trimethyl-3-prop-1-en-2-ylhexanoate has a molecular weight of 310.52 g/mol, XLogP of 6.15, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3,5,5-trimethyl-3-prop-1-en-2-ylhexanoate is sourced from PubChem (CID 90802075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).