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

C20H32O2 — CID 131752060

IUPAC1,4a-dimethyl-6-methylidene-5-(3-methyl-5-oxopentyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
SMILESC=C1CCC2C(C)(C=O)CCCC2(C)C1CCC(C)CC=O
InChIInChI=1S/C20H32O2/c1-15(10-13-21)6-8-17-16(2)7-9-18-19(3,14-22)11-5-12-20(17,18)4/h13-15,17-18H,2,5-12H2,1,3-4H3
InChIKeyIGGYEFVJKTZVIB-UHFFFAOYSA-N
MW304.47 g/mol
LogP4.97
Rot. Bonds6

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

1,4a-dimethyl-6-methylidene-5-(3-methyl-5-oxopentyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde (PubChem CID 131752060) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is 1,4a-dimethyl-6-methylidene-5-(3-methyl-5-oxopentyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name1,4a-dimethyl-6-methylidene-5-(3-methyl-5-oxopentyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
PubChem CID131752060
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name1,4a-dimethyl-6-methylidene-5-(3-methyl-5-oxopentyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
SMILESC=C1CCC2C(C)(C=O)CCCC2(C)C1CCC(C)CC=O
InChIInChI=1S/C20H32O2/c1-15(10-13-21)6-8-17-16(2)7-9-18-19(3,14-22)11-5-12-20(17,18)4/h13-15,17-18H,2,5-12H2,1,3-4H3
InChIKeyIGGYEFVJKTZVIB-UHFFFAOYSA-N
XLogP4.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4a-dimethyl-6-methylidene-5-(3-methyl-5-oxopentyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde?
The IUPAC name of 1,4a-dimethyl-6-methylidene-5-(3-methyl-5-oxopentyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde (CID 131752060) is 1,4a-dimethyl-6-methylidene-5-(3-methyl-5-oxopentyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde.
What is the SMILES notation for 1,4a-dimethyl-6-methylidene-5-(3-methyl-5-oxopentyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde?
The canonical SMILES for 1,4a-dimethyl-6-methylidene-5-(3-methyl-5-oxopentyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde is C=C1CCC2C(C)(C=O)CCCC2(C)C1CCC(C)CC=O.
What is the InChIKey of 1,4a-dimethyl-6-methylidene-5-(3-methyl-5-oxopentyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde?
The InChIKey is IGGYEFVJKTZVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2/c1-15(10-13-21)6-8-17-16(2)7-9-18-19(3,14-22)11-5-12-20(17,18)4/h13-15,17-18H,2,5-12H2,1,3-4H3.
What are the key properties of 1,4a-dimethyl-6-methylidene-5-(3-methyl-5-oxopentyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde?
1,4a-dimethyl-6-methylidene-5-(3-methyl-5-oxopentyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde has a molecular weight of 304.47 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4a-dimethyl-6-methylidene-5-(3-methyl-5-oxopentyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde is sourced from PubChem (CID 131752060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).