methyl 3-methylidene-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate

C11H16O2 — CID 578318

IUPACmethyl 3-methylidene-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
SMILESC=C1CC(C(=O)OC)C2CCCC12
InChIInChI=1S/C11H16O2/c1-7-6-10(11(12)13-2)9-5-3-4-8(7)9/h8-10H,1,3-6H2,2H3
InChIKeyQYOCDOVJTRBFJM-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.15
Rot. Bonds1

About methyl 3-methylidene-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate

methyl 3-methylidene-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate (PubChem CID 578318) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is methyl 3-methylidene-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-methylidene-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
PubChem CID578318
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Namemethyl 3-methylidene-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
SMILESC=C1CC(C(=O)OC)C2CCCC12
InChIInChI=1S/C11H16O2/c1-7-6-10(11(12)13-2)9-5-3-4-8(7)9/h8-10H,1,3-6H2,2H3
InChIKeyQYOCDOVJTRBFJM-UHFFFAOYSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.15
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

Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 5,6-dimethyl-1-(1-methylethenyl)-, methyl ester
CID 154413761
methyl 2-[(1R)-1,2-dimethyl-3-methylidenecyclopentyl]acetate
CID 162420347
methyl 2-[(1S)-1,2-dimethyl-3-methylidenecyclopentyl]acetate
CID 162420348
methyl (1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
CID 21674543
Methyl 1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
CID 13617855
Ethyl 2-prop-1-en-2-ylcyclopentane-1-carboxylate
CID 73820219
triethyl (1R,3aS,6aR)-3-methylidene-1,2,3a,4,6,6a-hexahydropentalene-1,5,5-tricarboxylate
CID 11702816
ethyl 2-[(1S,3S)-1-methyl-2-methylidene-3-propan-2-ylcyclopentyl]acetate
CID 13572317
Dimethyloctahydropentalene-2,5-dicarboxylate
CID 13778771
Ethyl 4-methylidenetricyclo[3.3.3.01,5]undecane-2-carboxylate
CID 14143762
Ethyl 10,10-dimethyl-6-methylidenetricyclo[6.3.0.01,5]undecane-2-carboxylate
CID 15924075
methyl (1R,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
CID 21674546

Frequently Asked Questions

What is the IUPAC name of methyl 3-methylidene-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate?
The IUPAC name of methyl 3-methylidene-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate (CID 578318) is methyl 3-methylidene-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate.
What is the SMILES notation for methyl 3-methylidene-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate?
The canonical SMILES for methyl 3-methylidene-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate is C=C1CC(C(=O)OC)C2CCCC12.
What is the InChIKey of methyl 3-methylidene-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate?
The InChIKey is QYOCDOVJTRBFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-7-6-10(11(12)13-2)9-5-3-4-8(7)9/h8-10H,1,3-6H2,2H3.
What are the key properties of methyl 3-methylidene-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate?
methyl 3-methylidene-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate has a molecular weight of 180.25 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylidene-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate is sourced from PubChem (CID 578318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).