ethyl 2,3-dihexylcyclopropane-1-carboxylate

C18H34O2 — CID 101157938

IUPACethyl 2,3-dihexylcyclopropane-1-carboxylate
SMILESCCCCCCC1C(CCCCCC)C1C(=O)OCC
InChIInChI=1S/C18H34O2/c1-4-7-9-11-13-15-16(14-12-10-8-5-2)17(15)18(19)20-6-3/h15-17H,4-14H2,1-3H3
InChIKeyLPALNCXVPYZYGT-UHFFFAOYSA-N
MW282.47 g/mol
LogP5.35
Rot. Bonds12

About ethyl 2,3-dihexylcyclopropane-1-carboxylate

ethyl 2,3-dihexylcyclopropane-1-carboxylate (PubChem CID 101157938) has the molecular formula C18H34O2 and a molecular weight of 282.47 g/mol. Its IUPAC name is ethyl 2,3-dihexylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2,3-dihexylcyclopropane-1-carboxylate
PubChem CID101157938
Molecular FormulaC18H34O2
Molecular Weight282.47 g/mol
Exact Mass282.26
IUPAC Nameethyl 2,3-dihexylcyclopropane-1-carboxylate
SMILESCCCCCCC1C(CCCCCC)C1C(=O)OCC
InChIInChI=1S/C18H34O2/c1-4-7-9-11-13-15-16(14-12-10-8-5-2)17(15)18(19)20-6-3/h15-17H,4-14H2,1-3H3
InChIKeyLPALNCXVPYZYGT-UHFFFAOYSA-N
XLogP5.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 55.35
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

ethyl (1R,2R,3S)-2-methyl-3-pentylcyclopropane-1-carboxylate
CID 140932694
ethyl 1-hexyl-3-pentylaziridine-2-carboxylate
CID 15499325
cis-ethyl (2R,3S)-2,3-bis(bromomethyl)cyclopropane-1-carboxylate
CID 11822694
ethyl 3-hexylcyclopentane-1-carboxylate
CID 118356628
pentakis(ethyl octanoate);hexane
CID 173194775
CID 87572227
CID 87572227
ethyl tetradecanoate
CID 89052756
trans-diethyl (1R,2R)-3-(hydroxymethyl)cyclopropane-1,2-dicarboxylate
CID 102308215
ethyl undecanoate
CID 12327
2-(4-carboxybutyl)-3-undecylcyclopropane-1-carboxylic acid
CID 70491497
ethyl 2-(7-ethoxy-7-oxoheptyl)-3,5-dimethoxycyclopentane-1-carboxylate
CID 624503
ethyl acetate;decakis(heptane)
CID 173339657

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dihexylcyclopropane-1-carboxylate?
The IUPAC name of ethyl 2,3-dihexylcyclopropane-1-carboxylate (CID 101157938) is ethyl 2,3-dihexylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2,3-dihexylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2,3-dihexylcyclopropane-1-carboxylate is CCCCCCC1C(CCCCCC)C1C(=O)OCC.
What is the InChIKey of ethyl 2,3-dihexylcyclopropane-1-carboxylate?
The InChIKey is LPALNCXVPYZYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2/c1-4-7-9-11-13-15-16(14-12-10-8-5-2)17(15)18(19)20-6-3/h15-17H,4-14H2,1-3H3.
What are the key properties of ethyl 2,3-dihexylcyclopropane-1-carboxylate?
ethyl 2,3-dihexylcyclopropane-1-carboxylate has a molecular weight of 282.47 g/mol, XLogP of 5.35, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dihexylcyclopropane-1-carboxylate is sourced from PubChem (CID 101157938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).