methyl (2E,3aS,7aR)-2-butylidene-3,4,5,6,7,7a-hexahydro-1H-indene-3a-carboxylate

C15H24O2 — CID 14782830

IUPACmethyl (2E,3aS,7aR)-2-butylidene-3,4,5,6,7,7a-hexahydro-1H-indene-3a-carboxylate
SMILESCCC/C=C1\C[C@H]2CCCC[C@]2(C(=O)OC)C1
InChIInChI=1S/C15H24O2/c1-3-4-7-12-10-13-8-5-6-9-15(13,11-12)14(16)17-2/h7,13H,3-6,8-11H2,1-2H3/b12-7+/t13-,15+/m1/s1
InChIKeyNOCFRYLVYOWIAL-HERRNLAMSA-N
MW236.35 g/mol
LogP3.86
Rot. Bonds3

About methyl (2E,3aS,7aR)-2-butylidene-3,4,5,6,7,7a-hexahydro-1H-indene-3a-carboxylate

methyl (2E,3aS,7aR)-2-butylidene-3,4,5,6,7,7a-hexahydro-1H-indene-3a-carboxylate (PubChem CID 14782830) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is methyl (2E,3aS,7aR)-2-butylidene-3,4,5,6,7,7a-hexahydro-1H-indene-3a-carboxylate.

Molecular Properties

Compound Namemethyl (2E,3aS,7aR)-2-butylidene-3,4,5,6,7,7a-hexahydro-1H-indene-3a-carboxylate
PubChem CID14782830
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Namemethyl (2E,3aS,7aR)-2-butylidene-3,4,5,6,7,7a-hexahydro-1H-indene-3a-carboxylate
SMILESCCC/C=C1\C[C@H]2CCCC[C@]2(C(=O)OC)C1
InChIInChI=1S/C15H24O2/c1-3-4-7-12-10-13-8-5-6-9-15(13,11-12)14(16)17-2/h7,13H,3-6,8-11H2,1-2H3/b12-7+/t13-,15+/m1/s1
InChIKeyNOCFRYLVYOWIAL-HERRNLAMSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (2E,3aS,7aR)-2-butylidene-3,4,5,6,7,7a-hexahydro-1H-indene-3a-carboxylate with MolForge

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Related Compounds

Methyl 1-methyl-3-(4-methyl-3-pentenyl)-3-cyclohexene-1-carboxylate
CID 103426
3-Cyclohexene-1-carboxylic acid, 1-methyl-4-(4-methyl-3-penten-1-yl)-, methyl ester
CID 89480
Labd-7-en-15-oic acid, methyl ester
CID 605617
Cyclohexanecarboxylic acid, 6-ethylidene-2,2,5-trimethyl-, ethyl ester
CID 175610
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 5,6-dimethyl-1-(1-methylethenyl)-, methyl ester
CID 154413761
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 1,6-dimethyl-5-(1-methylethenyl)-, methyl ester
CID 111351
methyl 3-[(3S,4S,8S,9R,10S,13R,14R,17R)-4,8,9,13-tetramethyl-17-propan-2-yl-3-prop-1-en-2-yl-2,3,7,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoate
CID 15786254
methyl (2R)-2-[(3R,3aR,5aS,6R,7R,9bR)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoate
CID 145949525
Bicyclo(3.1.1)hept-2-ene-2-butanoic acid, 6,6-dimethyl-, methyl ester
CID 169992
methyl (3S)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
CID 14264209
(2R,3aS,7aR)-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane]-2'-one
CID 23425006
(2R,3aR,7aS)-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane]-2'-one
CID 162953247

Frequently Asked Questions

What is the IUPAC name of methyl (2E,3aS,7aR)-2-butylidene-3,4,5,6,7,7a-hexahydro-1H-indene-3a-carboxylate?
The IUPAC name of methyl (2E,3aS,7aR)-2-butylidene-3,4,5,6,7,7a-hexahydro-1H-indene-3a-carboxylate (CID 14782830) is methyl (2E,3aS,7aR)-2-butylidene-3,4,5,6,7,7a-hexahydro-1H-indene-3a-carboxylate.
What is the SMILES notation for methyl (2E,3aS,7aR)-2-butylidene-3,4,5,6,7,7a-hexahydro-1H-indene-3a-carboxylate?
The canonical SMILES for methyl (2E,3aS,7aR)-2-butylidene-3,4,5,6,7,7a-hexahydro-1H-indene-3a-carboxylate is CCC/C=C1\C[C@H]2CCCC[C@]2(C(=O)OC)C1.
What is the InChIKey of methyl (2E,3aS,7aR)-2-butylidene-3,4,5,6,7,7a-hexahydro-1H-indene-3a-carboxylate?
The InChIKey is NOCFRYLVYOWIAL-HERRNLAMSA-N. The full InChI is InChI=1S/C15H24O2/c1-3-4-7-12-10-13-8-5-6-9-15(13,11-12)14(16)17-2/h7,13H,3-6,8-11H2,1-2H3/b12-7+/t13-,15+/m1/s1.
What are the key properties of methyl (2E,3aS,7aR)-2-butylidene-3,4,5,6,7,7a-hexahydro-1H-indene-3a-carboxylate?
methyl (2E,3aS,7aR)-2-butylidene-3,4,5,6,7,7a-hexahydro-1H-indene-3a-carboxylate has a molecular weight of 236.35 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,3aS,7aR)-2-butylidene-3,4,5,6,7,7a-hexahydro-1H-indene-3a-carboxylate is sourced from PubChem (CID 14782830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).