heptan-4-yl 3-propylbicyclo[2.2.1]hept-5-ene-2-carboxylate

C18H30O2 — CID 13465314

IUPACheptan-4-yl 3-propylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCC(CCC)OC(=O)C1C2C=CC(C2)C1CCC
InChIInChI=1S/C18H30O2/c1-4-7-15(8-5-2)20-18(19)17-14-11-10-13(12-14)16(17)9-6-3/h10-11,13-17H,4-9,12H2,1-3H3
InChIKeyPALVPVMJQYSNRD-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.74
Rot. Bonds8

About heptan-4-yl 3-propylbicyclo[2.2.1]hept-5-ene-2-carboxylate

heptan-4-yl 3-propylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 13465314) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is heptan-4-yl 3-propylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameheptan-4-yl 3-propylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID13465314
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Nameheptan-4-yl 3-propylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCC(CCC)OC(=O)C1C2C=CC(C2)C1CCC
InChIInChI=1S/C18H30O2/c1-4-7-15(8-5-2)20-18(19)17-14-11-10-13(12-14)16(17)9-6-3/h10-11,13-17H,4-9,12H2,1-3H3
InChIKeyPALVPVMJQYSNRD-UHFFFAOYSA-N
XLogP4.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 5-norbornene-2-carboxylate
CID 24986
Chaulmoogric acid ethyl ester
CID 23615635
Cnidilide
CID 160710
Ethyl 3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15904484
Ethyl 11-(cyclopent-2-en-1-yl)undecanoate
CID 19082
Diisopropyl dilinoleate
CID 57356744
Methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 250075
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (2-endo,3-exo)-
CID 121232747
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 1,1-dimethylethyl ester
CID 15607334
Ethyl 13-cyclopent-2-en-1-yltridecanoate
CID 2700
ethyl 13-[(1R)-cyclopent-2-en-1-yl]tridecanoate
CID 40467981
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2R,3R,4S)-rel-
CID 121232748

Frequently Asked Questions

What is the IUPAC name of heptan-4-yl 3-propylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of heptan-4-yl 3-propylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 13465314) is heptan-4-yl 3-propylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for heptan-4-yl 3-propylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for heptan-4-yl 3-propylbicyclo[2.2.1]hept-5-ene-2-carboxylate is CCCC(CCC)OC(=O)C1C2C=CC(C2)C1CCC.
What is the InChIKey of heptan-4-yl 3-propylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is PALVPVMJQYSNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-4-7-15(8-5-2)20-18(19)17-14-11-10-13(12-14)16(17)9-6-3/h10-11,13-17H,4-9,12H2,1-3H3.
What are the key properties of heptan-4-yl 3-propylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
heptan-4-yl 3-propylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 278.44 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-4-yl 3-propylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 13465314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).