ethyl 3,5-diheptyloxolane-2-carboxylate

C21H40O3 — CID 18988253

IUPACethyl 3,5-diheptyloxolane-2-carboxylate
SMILESCCCCCCCC1CC(CCCCCCC)C(C(=O)OCC)O1
InChIInChI=1S/C21H40O3/c1-4-7-9-11-13-15-18-17-19(16-14-12-10-8-5-2)24-20(18)21(22)23-6-3/h18-20H,4-17H2,1-3H3
InChIKeyVXQULWHEDZFIFG-UHFFFAOYSA-N
MW340.55 g/mol
LogP6.04
Rot. Bonds14

About ethyl 3,5-diheptyloxolane-2-carboxylate

ethyl 3,5-diheptyloxolane-2-carboxylate (PubChem CID 18988253) has the molecular formula C21H40O3 and a molecular weight of 340.55 g/mol. Its IUPAC name is ethyl 3,5-diheptyloxolane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-diheptyloxolane-2-carboxylate
PubChem CID18988253
Molecular FormulaC21H40O3
Molecular Weight340.55 g/mol
Exact Mass340.30
IUPAC Nameethyl 3,5-diheptyloxolane-2-carboxylate
SMILESCCCCCCCC1CC(CCCCCCC)C(C(=O)OCC)O1
InChIInChI=1S/C21H40O3/c1-4-7-9-11-13-15-18-17-19(16-14-12-10-8-5-2)24-20(18)21(22)23-6-3/h18-20H,4-17H2,1-3H3
InChIKeyVXQULWHEDZFIFG-UHFFFAOYSA-N
XLogP6.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.55
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (2S,3R,5R)-3-nonyloxolane-2,5-dicarboxylate
CID 10245121
ethyl 2-(8-chlorooctyl)cyclopropane-1-carboxylate
CID 139889614
ethyl 2,3-dihexylcyclopropane-1-carboxylate
CID 101157938
diethyl (2S,3S)-oxirane-2,3-dicarboxylate
CID 7021072
2-hydroxyethyl 3-undecyloxirane-2-carboxylate
CID 101288763
ethyl 3-hexylcyclopentane-1-carboxylate
CID 118356628
ethyl 4-hexyl-2-methyl-4,5-dihydro-1,3-oxazole-5-carboxylate
CID 11834585
ethyl (2R,3R,5S,6S)-2-ethyl-6-hexyl-5-prop-1-en-2-yloxane-3-carboxylate
CID 57338608
2-heptyl-4-methyloxetane
CID 174470649
hexyl 7-(oxiran-2-yl)heptanoate
CID 170189676
ethyl (4R,5S)-5-[(2S)-3-ethoxy-2-hydroxy-3-oxopropyl]-2-heptyl-1,3-dioxolane-4-carboxylate;molybdenum
CID 176917612
ethyl 2-nonyl-4,6-dioxocyclohexane-1-carboxylate
CID 71394059

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-diheptyloxolane-2-carboxylate?
The IUPAC name of ethyl 3,5-diheptyloxolane-2-carboxylate (CID 18988253) is ethyl 3,5-diheptyloxolane-2-carboxylate.
What is the SMILES notation for ethyl 3,5-diheptyloxolane-2-carboxylate?
The canonical SMILES for ethyl 3,5-diheptyloxolane-2-carboxylate is CCCCCCCC1CC(CCCCCCC)C(C(=O)OCC)O1.
What is the InChIKey of ethyl 3,5-diheptyloxolane-2-carboxylate?
The InChIKey is VXQULWHEDZFIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O3/c1-4-7-9-11-13-15-18-17-19(16-14-12-10-8-5-2)24-20(18)21(22)23-6-3/h18-20H,4-17H2,1-3H3.
What are the key properties of ethyl 3,5-diheptyloxolane-2-carboxylate?
ethyl 3,5-diheptyloxolane-2-carboxylate has a molecular weight of 340.55 g/mol, XLogP of 6.04, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-diheptyloxolane-2-carboxylate is sourced from PubChem (CID 18988253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).