1-O-ethyl 3-O-(6-methylheptyl) 2-cyclopentylpropanedioate

C18H32O4 — CID 174749012

IUPAC1-O-ethyl 3-O-(6-methylheptyl) 2-cyclopentylpropanedioate
SMILESCCOC(=O)C(C(=O)OCCCCCC(C)C)C1CCCC1
InChIInChI=1S/C18H32O4/c1-4-21-17(19)16(15-11-7-8-12-15)18(20)22-13-9-5-6-10-14(2)3/h14-16H,4-13H2,1-3H3
InChIKeyBCEXJRFHSIHURX-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.12
Rot. Bonds10

About 1-O-ethyl 3-O-(6-methylheptyl) 2-cyclopentylpropanedioate

1-O-ethyl 3-O-(6-methylheptyl) 2-cyclopentylpropanedioate (PubChem CID 174749012) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 1-O-ethyl 3-O-(6-methylheptyl) 2-cyclopentylpropanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-(6-methylheptyl) 2-cyclopentylpropanedioate
PubChem CID174749012
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name1-O-ethyl 3-O-(6-methylheptyl) 2-cyclopentylpropanedioate
SMILESCCOC(=O)C(C(=O)OCCCCCC(C)C)C1CCCC1
InChIInChI=1S/C18H32O4/c1-4-21-17(19)16(15-11-7-8-12-15)18(20)22-13-9-5-6-10-14(2)3/h14-16H,4-13H2,1-3H3
InChIKeyBCEXJRFHSIHURX-UHFFFAOYSA-N
XLogP4.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

bis(6-methylheptyl) 2-cyclopentylbutanedioate
CID 174958515
bis(6-methylheptyl) 2-cyclohexylbutanedioate
CID 174469557
2-O-(5-methylhexyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66984027
2-O-(16-methylheptadecyl) 1-O-propyl cyclohexane-1,2-dicarboxylate
CID 154246477
2-O-(10-methylundecyl) 1-O-undecyl cyclohexane-1,2-dicarboxylate
CID 66984082
2-O-(9-methyldecyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66984129
2-O-(8-methylnonyl) 1-O-octyl cyclohexane-1,2-dicarboxylate
CID 66983566
1-O-(9-methyldecyl) 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CID 91227939
bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CID 11524680
bis(4-methylpentyl) 2,3-dicyclohexylbutanedioate
CID 141183433
2-O-(5-methylhexyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate
CID 66983110
3-O-ethyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate
CID 91407609

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-(6-methylheptyl) 2-cyclopentylpropanedioate?
The IUPAC name of 1-O-ethyl 3-O-(6-methylheptyl) 2-cyclopentylpropanedioate (CID 174749012) is 1-O-ethyl 3-O-(6-methylheptyl) 2-cyclopentylpropanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-(6-methylheptyl) 2-cyclopentylpropanedioate?
The canonical SMILES for 1-O-ethyl 3-O-(6-methylheptyl) 2-cyclopentylpropanedioate is CCOC(=O)C(C(=O)OCCCCCC(C)C)C1CCCC1.
What is the InChIKey of 1-O-ethyl 3-O-(6-methylheptyl) 2-cyclopentylpropanedioate?
The InChIKey is BCEXJRFHSIHURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-4-21-17(19)16(15-11-7-8-12-15)18(20)22-13-9-5-6-10-14(2)3/h14-16H,4-13H2,1-3H3.
What are the key properties of 1-O-ethyl 3-O-(6-methylheptyl) 2-cyclopentylpropanedioate?
1-O-ethyl 3-O-(6-methylheptyl) 2-cyclopentylpropanedioate has a molecular weight of 312.45 g/mol, XLogP of 4.12, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-(6-methylheptyl) 2-cyclopentylpropanedioate is sourced from PubChem (CID 174749012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).