butyl (1R,6R,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate

C14H20O2 — CID 101088350

IUPACbutyl (1R,6R,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate
SMILESCCCCOC(=O)[C@H]1C[C@@H]2C=CC=C[C@H]1C2
InChIInChI=1S/C14H20O2/c1-2-3-8-16-14(15)13-10-11-6-4-5-7-12(13)9-11/h4-7,11-13H,2-3,8-10H2,1H3/t11-,12+,13+/m1/s1
InChIKeyJRHMVQXYLSEENB-AGIUHOORSA-N
MW220.31 g/mol
LogP3.10
Rot. Bonds4

About butyl (1R,6R,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate

butyl (1R,6R,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate (PubChem CID 101088350) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is butyl (1R,6R,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate.

Molecular Properties

Compound Namebutyl (1R,6R,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate
PubChem CID101088350
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Namebutyl (1R,6R,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate
SMILESCCCCOC(=O)[C@H]1C[C@@H]2C=CC=C[C@H]1C2
InChIInChI=1S/C14H20O2/c1-2-3-8-16-14(15)13-10-11-6-4-5-7-12(13)9-11/h4-7,11-13H,2-3,8-10H2,1H3/t11-,12+,13+/m1/s1
InChIKeyJRHMVQXYLSEENB-AGIUHOORSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze butyl (1R,6R,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate with MolForge

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Related Compounds

Ethyl 5-norbornene-2-carboxylate
CID 24986
Ethyl 3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15904484
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
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2R,3R,4S)-rel-
CID 121232748
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2S,3S,4S)-rel-
CID 131866362
Diethyl bicyclo(2.2.1)hept-5-ene-2,3-dicarboxylate
CID 250483
ethyl (1S,4S,5S)-8-methylidene-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate
CID 127026799
Butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15608148
methyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11887463
Methyl 3-methylbicyclo(2.2.1)hept-5-ene-2-carboxylate
CID 86603

Frequently Asked Questions

What is the IUPAC name of butyl (1R,6R,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate?
The IUPAC name of butyl (1R,6R,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate (CID 101088350) is butyl (1R,6R,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate.
What is the SMILES notation for butyl (1R,6R,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate?
The canonical SMILES for butyl (1R,6R,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate is CCCCOC(=O)[C@H]1C[C@@H]2C=CC=C[C@H]1C2.
What is the InChIKey of butyl (1R,6R,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate?
The InChIKey is JRHMVQXYLSEENB-AGIUHOORSA-N. The full InChI is InChI=1S/C14H20O2/c1-2-3-8-16-14(15)13-10-11-6-4-5-7-12(13)9-11/h4-7,11-13H,2-3,8-10H2,1H3/t11-,12+,13+/m1/s1.
What are the key properties of butyl (1R,6R,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate?
butyl (1R,6R,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate has a molecular weight of 220.31 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (1R,6R,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate is sourced from PubChem (CID 101088350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).