ethyl 3-(4-methylcyclohexyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

C17H24O2 — CID 21436818

IUPACethyl 3-(4-methylcyclohexyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
SMILESCCOC(=O)C1=C(C2CCC(C)CC2)C2C=CC1C2
InChIInChI=1S/C17H24O2/c1-3-19-17(18)16-14-9-8-13(10-14)15(16)12-6-4-11(2)5-7-12/h8-9,11-14H,3-7,10H2,1-2H3
InChIKeyNGSYKNGJIUNCQF-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.88
Rot. Bonds3

About ethyl 3-(4-methylcyclohexyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

ethyl 3-(4-methylcyclohexyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (PubChem CID 21436818) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is ethyl 3-(4-methylcyclohexyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-methylcyclohexyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
PubChem CID21436818
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Nameethyl 3-(4-methylcyclohexyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
SMILESCCOC(=O)C1=C(C2CCC(C)CC2)C2C=CC1C2
InChIInChI=1S/C17H24O2/c1-3-19-17(18)16-14-9-8-13(10-14)15(16)12-6-4-11(2)5-7-12/h8-9,11-14H,3-7,10H2,1-2H3
InChIKeyNGSYKNGJIUNCQF-UHFFFAOYSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.88
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

[(1S,2R,4aS,8aS)-1,4a,5-trimethyl-7-oxo-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,8,8a-tetrahydro-2H-naphthalen-2-yl]methyl acetate
CID 46216680
Dimethyl bicyclo(2.2.1)hepta-2,5-diene-2,3-dicarboxylate
CID 136763
methyl (1R,5S,6R)-1,5,6-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4,6,7,8-hexahydronaphthalene-1-carboxylate
CID 71546929
3-[(4R)-4-methyl-3-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-2H-furan-5-one
CID 73354982
methyl (4aR,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 14037454
[(4aS,5R,6R,8aR)-5,6,8a-trimethyl-5-(3-methylidenepent-4-enyl)-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]methyl acetate
CID 14705620
Pachylactone
CID 177197
4-[2-[(1S,2R,4aS,8aS)-2-(methoxymethyl)-1,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
CID 49798342
Boesenmaxane C
CID 164610931
(5S,8R,9S,10S)-18-nor-cleroda-13-en-16,15-olide-3-one
CID 171117849
(5S,8R,9S,10S)-18-nor-cleroda-13-en-16,15-olide-4-one
CID 171117850
(5R,8R,9S,10R)-18-nor-cleroda-2,13-dien-16,15-olide-4-one
CID 171117851

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methylcyclohexyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The IUPAC name of ethyl 3-(4-methylcyclohexyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (CID 21436818) is ethyl 3-(4-methylcyclohexyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-methylcyclohexyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The canonical SMILES for ethyl 3-(4-methylcyclohexyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is CCOC(=O)C1=C(C2CCC(C)CC2)C2C=CC1C2.
What is the InChIKey of ethyl 3-(4-methylcyclohexyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The InChIKey is NGSYKNGJIUNCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2/c1-3-19-17(18)16-14-9-8-13(10-14)15(16)12-6-4-11(2)5-7-12/h8-9,11-14H,3-7,10H2,1-2H3.
What are the key properties of ethyl 3-(4-methylcyclohexyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
ethyl 3-(4-methylcyclohexyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate has a molecular weight of 260.38 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methylcyclohexyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is sourced from PubChem (CID 21436818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).