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

C22H36O3 — CID 162976256

IUPACmethyl 5-(6-hydroxy-4-methylhex-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESC=C1CCC2C(C)(C(=O)OC)CCCC2(C)C1CCCC(C)=CCO
InChIInChI=1S/C22H36O3/c1-16(12-15-23)8-6-9-18-17(2)10-11-19-21(18,3)13-7-14-22(19,4)20(24)25-5/h12,18-19,23H,2,6-11,13-15H2,1,3-5H3
InChIKeyRQPSFUSQKQJYDK-UHFFFAOYSA-N
MW348.53 g/mol
LogP5.05
Rot. Bonds6

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

methyl 5-(6-hydroxy-4-methylhex-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (PubChem CID 162976256) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is methyl 5-(6-hydroxy-4-methylhex-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-(6-hydroxy-4-methylhex-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
PubChem CID162976256
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Namemethyl 5-(6-hydroxy-4-methylhex-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESC=C1CCC2C(C)(C(=O)OC)CCCC2(C)C1CCCC(C)=CCO
InChIInChI=1S/C22H36O3/c1-16(12-15-23)8-6-9-18-17(2)10-11-19-21(18,3)13-7-14-22(19,4)20(24)25-5/h12,18-19,23H,2,6-11,13-15H2,1,3-5H3
InChIKeyRQPSFUSQKQJYDK-UHFFFAOYSA-N
XLogP5.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(6-hydroxy-4-methylhex-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The IUPAC name of methyl 5-(6-hydroxy-4-methylhex-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (CID 162976256) is methyl 5-(6-hydroxy-4-methylhex-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for methyl 5-(6-hydroxy-4-methylhex-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for methyl 5-(6-hydroxy-4-methylhex-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is C=C1CCC2C(C)(C(=O)OC)CCCC2(C)C1CCCC(C)=CCO.
What is the InChIKey of methyl 5-(6-hydroxy-4-methylhex-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The InChIKey is RQPSFUSQKQJYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O3/c1-16(12-15-23)8-6-9-18-17(2)10-11-19-21(18,3)13-7-14-22(19,4)20(24)25-5/h12,18-19,23H,2,6-11,13-15H2,1,3-5H3.
What are the key properties of methyl 5-(6-hydroxy-4-methylhex-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
methyl 5-(6-hydroxy-4-methylhex-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate has a molecular weight of 348.53 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(6-hydroxy-4-methylhex-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 162976256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).