methyl 1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

C19H30O3 — CID 14060420

IUPACmethyl 1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESC=C1CCC2C(C)(C(=O)OC)CCCC2(C)C1CCC(C)=O
InChIInChI=1S/C19H30O3/c1-13-7-10-16-18(3,15(13)9-8-14(2)20)11-6-12-19(16,4)17(21)22-5/h15-16H,1,6-12H2,2-5H3
InChIKeyFYUKPQHYILWIKD-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.31
Rot. Bonds4

About methyl 1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

methyl 1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (PubChem CID 14060420) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is methyl 1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
PubChem CID14060420
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Namemethyl 1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESC=C1CCC2C(C)(C(=O)OC)CCCC2(C)C1CCC(C)=O
InChIInChI=1S/C19H30O3/c1-13-7-10-16-18(3,15(13)9-8-14(2)20)11-6-12-19(16,4)17(21)22-5/h15-16H,1,6-12H2,2-5H3
InChIKeyFYUKPQHYILWIKD-UHFFFAOYSA-N
XLogP4.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
methyl 2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
CID 609116
ent-15-Oxo-kaur-16-en-19-oic acid methyl ester
CID 453153
Imbricatolic Acid
CID 70688370
Ursonic acid methyl ester
CID 11317330
Methyl oleanonate
CID 10695622
Pinifolic acid methyl ester
CID 578152
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
ent-8(17),13(16),14-Labdatrien-18-oic acid
CID 72780956

Frequently Asked Questions

What is the IUPAC name of methyl 1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The IUPAC name of methyl 1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (CID 14060420) is methyl 1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for methyl 1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for methyl 1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is C=C1CCC2C(C)(C(=O)OC)CCCC2(C)C1CCC(C)=O.
What is the InChIKey of methyl 1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The InChIKey is FYUKPQHYILWIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-13-7-10-16-18(3,15(13)9-8-14(2)20)11-6-12-19(16,4)17(21)22-5/h15-16H,1,6-12H2,2-5H3.
What are the key properties of methyl 1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
methyl 1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate has a molecular weight of 306.45 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 14060420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).