tridecan-3-yl cyclopropanecarboxylate

C17H32O2 — CID 549494

IUPACtridecan-3-yl cyclopropanecarboxylate
SMILESCCCCCCCCCCC(CC)OC(=O)C1CC1
InChIInChI=1S/C17H32O2/c1-3-5-6-7-8-9-10-11-12-16(4-2)19-17(18)15-13-14-15/h15-16H,3-14H2,1-2H3
InChIKeyWBFCYGSBSGTZGM-UHFFFAOYSA-N
MW268.44 g/mol
LogP5.25
Rot. Bonds12

About tridecan-3-yl cyclopropanecarboxylate

tridecan-3-yl cyclopropanecarboxylate (PubChem CID 549494) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is tridecan-3-yl cyclopropanecarboxylate.

Molecular Properties

Compound Nametridecan-3-yl cyclopropanecarboxylate
PubChem CID549494
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Nametridecan-3-yl cyclopropanecarboxylate
SMILESCCCCCCCCCCC(CC)OC(=O)C1CC1
InChIInChI=1S/C17H32O2/c1-3-5-6-7-8-9-10-11-12-16(4-2)19-17(18)15-13-14-15/h15-16H,3-14H2,1-2H3
InChIKeyWBFCYGSBSGTZGM-UHFFFAOYSA-N
XLogP5.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.44
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tetradecan-3-yl cyclopropanecarboxylate
CID 549496
tetradecan-3-yl cyclobutanecarboxylate
CID 544011
4-heptadecan-6-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262448
4-dodecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262981
4-(10-methylundecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262823
4-(9-methyldecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262736
4-(16-methylheptadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262658
4-(17-methyloctadecan-8-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262545
4-(19-methylicosan-9-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262721
4-(2-methylicosan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141263050
4-(2-methylpentadecan-5-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262865
4-(15-methylhexadecan-5-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262481

Frequently Asked Questions

What is the IUPAC name of tridecan-3-yl cyclopropanecarboxylate?
The IUPAC name of tridecan-3-yl cyclopropanecarboxylate (CID 549494) is tridecan-3-yl cyclopropanecarboxylate.
What is the SMILES notation for tridecan-3-yl cyclopropanecarboxylate?
The canonical SMILES for tridecan-3-yl cyclopropanecarboxylate is CCCCCCCCCCC(CC)OC(=O)C1CC1.
What is the InChIKey of tridecan-3-yl cyclopropanecarboxylate?
The InChIKey is WBFCYGSBSGTZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O2/c1-3-5-6-7-8-9-10-11-12-16(4-2)19-17(18)15-13-14-15/h15-16H,3-14H2,1-2H3.
What are the key properties of tridecan-3-yl cyclopropanecarboxylate?
tridecan-3-yl cyclopropanecarboxylate has a molecular weight of 268.44 g/mol, XLogP of 5.25, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tridecan-3-yl cyclopropanecarboxylate is sourced from PubChem (CID 549494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).