hexanoyl cyclopropanecarboxylate

C10H16O3 — CID 174962910

IUPAChexanoyl cyclopropanecarboxylate
SMILESCCCCCC(=O)OC(=O)C1CC1
InChIInChI=1S/C10H16O3/c1-2-3-4-5-9(11)13-10(12)8-6-7-8/h8H,2-7H2,1H3
InChIKeyINEBAWVNWHETCN-UHFFFAOYSA-N
MW184.23 g/mol
LogP2.05
Rot. Bonds5

About hexanoyl cyclopropanecarboxylate

hexanoyl cyclopropanecarboxylate (PubChem CID 174962910) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is hexanoyl cyclopropanecarboxylate.

Molecular Properties

Compound Namehexanoyl cyclopropanecarboxylate
PubChem CID174962910
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Namehexanoyl cyclopropanecarboxylate
SMILESCCCCCC(=O)OC(=O)C1CC1
InChIInChI=1S/C10H16O3/c1-2-3-4-5-9(11)13-10(12)8-6-7-8/h8H,2-7H2,1H3
InChIKeyINEBAWVNWHETCN-UHFFFAOYSA-N
XLogP2.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

henicosanoyl docosanoate
CID 175302110
pentadecanoyl hexadecanoate
CID 87499774
europium(3+);hexanoyl hexanoate;trichloride
CID 174528713
ditetradecanoyl hexanedioate
CID 175560209
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
decanoyl (2S)-pyrrolidine-2-carboxylate
CID 89052284
tetradecanoyl (2R)-pyrrolidine-2-carboxylate
CID 90102805
dodecanoyl dodecanoate;sulfane
CID 174888621
ethane;octadecanoyl octadecanoate
CID 174636018
dodecanoyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 90778333
octadecanoyl 5-oxopyrrolidine-2-carboxylate
CID 21290752

Frequently Asked Questions

What is the IUPAC name of hexanoyl cyclopropanecarboxylate?
The IUPAC name of hexanoyl cyclopropanecarboxylate (CID 174962910) is hexanoyl cyclopropanecarboxylate.
What is the SMILES notation for hexanoyl cyclopropanecarboxylate?
The canonical SMILES for hexanoyl cyclopropanecarboxylate is CCCCCC(=O)OC(=O)C1CC1.
What is the InChIKey of hexanoyl cyclopropanecarboxylate?
The InChIKey is INEBAWVNWHETCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-2-3-4-5-9(11)13-10(12)8-6-7-8/h8H,2-7H2,1H3.
What are the key properties of hexanoyl cyclopropanecarboxylate?
hexanoyl cyclopropanecarboxylate has a molecular weight of 184.23 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexanoyl cyclopropanecarboxylate is sourced from PubChem (CID 174962910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).