benzyl 8-(methoxymethylidene)bicyclo[3.2.1]octane-3-carboxylate

C18H22O3 — CID 121455702

IUPACbenzyl 8-(methoxymethylidene)bicyclo[3.2.1]octane-3-carboxylate
SMILESCOC=C1C2CCC1CC(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C18H22O3/c1-20-12-17-14-7-8-15(17)10-16(9-14)18(19)21-11-13-5-3-2-4-6-13/h2-6,12,14-16H,7-11H2,1H3/b17-12-
InChIKeyKJQXWYBTOWYMGU-ATVHPVEESA-N
MW286.37 g/mol
LogP3.70
Rot. Bonds4

About benzyl 8-(methoxymethylidene)bicyclo[3.2.1]octane-3-carboxylate

benzyl 8-(methoxymethylidene)bicyclo[3.2.1]octane-3-carboxylate (PubChem CID 121455702) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is benzyl 8-(methoxymethylidene)bicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Namebenzyl 8-(methoxymethylidene)bicyclo[3.2.1]octane-3-carboxylate
PubChem CID121455702
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Namebenzyl 8-(methoxymethylidene)bicyclo[3.2.1]octane-3-carboxylate
SMILESCOC=C1C2CCC1CC(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C18H22O3/c1-20-12-17-14-7-8-15(17)10-16(9-14)18(19)21-11-13-5-3-2-4-6-13/h2-6,12,14-16H,7-11H2,1H3/b17-12-
InChIKeyKJQXWYBTOWYMGU-ATVHPVEESA-N
XLogP3.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
(3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 143048104
benzyl 3-methoxycyclopentane-1-carboxylate
CID 175265399
benzyl 4-methoxycyclohexane-1-carboxylate
CID 118262723
benzyl 3-(3-oxobut-1-enyl)cyclobutane-1-carboxylate
CID 142754722
benzyl 3-methylidenecyclobutane-1-carboxylate;ethane
CID 142367650
benzyl 3-(fluoromethyl)cyclobutane-1-carboxylate
CID 90205162
2-(3-phenylmethoxycarbonylcyclobutyl)acetic acid
CID 170907534
trans-(1S,3S)-3-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 68554309
benzyl (2S)-2-methylpiperidine-4-carboxylate
CID 58583746
benzyl (3R)-3-phenylmethoxycyclohexane-1-carboxylate
CID 59011020
cis-benzyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate
CID 69436465

Frequently Asked Questions

What is the IUPAC name of benzyl 8-(methoxymethylidene)bicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of benzyl 8-(methoxymethylidene)bicyclo[3.2.1]octane-3-carboxylate (CID 121455702) is benzyl 8-(methoxymethylidene)bicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for benzyl 8-(methoxymethylidene)bicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for benzyl 8-(methoxymethylidene)bicyclo[3.2.1]octane-3-carboxylate is COC=C1C2CCC1CC(C(=O)OCc1ccccc1)C2.
What is the InChIKey of benzyl 8-(methoxymethylidene)bicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is KJQXWYBTOWYMGU-ATVHPVEESA-N. The full InChI is InChI=1S/C18H22O3/c1-20-12-17-14-7-8-15(17)10-16(9-14)18(19)21-11-13-5-3-2-4-6-13/h2-6,12,14-16H,7-11H2,1H3/b17-12-.
What are the key properties of benzyl 8-(methoxymethylidene)bicyclo[3.2.1]octane-3-carboxylate?
benzyl 8-(methoxymethylidene)bicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 286.37 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 8-(methoxymethylidene)bicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 121455702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).