methyl 5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate

C16H26O2 — CID 586334

IUPACmethyl 5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate
SMILESC=C1CCC2C(C)(C)CCCC2(C)C1C(=O)OC
InChIInChI=1S/C16H26O2/c1-11-7-8-12-15(2,3)9-6-10-16(12,4)13(11)14(17)18-5/h12-13H,1,6-10H2,2-5H3
InChIKeyOGTZZPDGRYENGN-UHFFFAOYSA-N
MW250.38 g/mol
LogP3.96
Rot. Bonds1

About methyl 5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate

methyl 5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate (PubChem CID 586334) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is methyl 5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate
PubChem CID586334
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Namemethyl 5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate
SMILESC=C1CCC2C(C)(C)CCCC2(C)C1C(=O)OC
InChIInChI=1S/C16H26O2/c1-11-7-8-12-15(2,3)9-6-10-16(12,4)13(11)14(17)18-5/h12-13H,1,6-10H2,2-5H3
InChIKeyOGTZZPDGRYENGN-UHFFFAOYSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate with MolForge

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Related Compounds

1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester
CID 49998
Cyclohexanecarboxylic acid, 2,2-dimethyl-6-methylene-, methyl ester
CID 11095260
Kaurenoic Acid Methyl Ester
CID 529649
Antrocin
CID 53474706
Imbricatolic Acid
CID 70688370
Methyl kaurenoate
CID 5742847
Pinifolic acid methyl ester
CID 578152
Methyl isopimarate
CID 3032412
Methyl pimarate
CID 11023516
(S)-3-Methyl-5-((1R,4aR,8aR)-5,5,8a-trimethyl-2-methylenedecahydronaphthalen-1-yl)pentanoic acid
CID 12309485
Methyl isodextropimarate
CID 13710744
Methyl levopimarate
CID 13710755

Frequently Asked Questions

What is the IUPAC name of methyl 5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate?
The IUPAC name of methyl 5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate (CID 586334) is methyl 5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate.
What is the SMILES notation for methyl 5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate?
The canonical SMILES for methyl 5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate is C=C1CCC2C(C)(C)CCCC2(C)C1C(=O)OC.
What is the InChIKey of methyl 5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate?
The InChIKey is OGTZZPDGRYENGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-11-7-8-12-15(2,3)9-6-10-16(12,4)13(11)14(17)18-5/h12-13H,1,6-10H2,2-5H3.
What are the key properties of methyl 5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate?
methyl 5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate has a molecular weight of 250.38 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate is sourced from PubChem (CID 586334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).