(4S)-1-methoxy-5,5-dimethyl-4,6-bis(3-methylbut-2-enyl)cyclohexene

C19H32O — CID 53259840

IUPAC(4S)-1-methoxy-5,5-dimethyl-4,6-bis(3-methylbut-2-enyl)cyclohexene
SMILESCOC1=CC[C@H](CC=C(C)C)C(C)(C)C1CC=C(C)C
InChIInChI=1S/C19H32O/c1-14(2)8-10-16-11-13-18(20-7)17(19(16,5)6)12-9-15(3)4/h8-9,13,16-17H,10-12H2,1-7H3/t16-,17?/m0/s1
InChIKeyCKNALLKQMTXUMU-BHWOMJMDSA-N
MW276.46 g/mol
LogP5.89
Rot. Bonds5

About (4S)-1-methoxy-5,5-dimethyl-4,6-bis(3-methylbut-2-enyl)cyclohexene

(4S)-1-methoxy-5,5-dimethyl-4,6-bis(3-methylbut-2-enyl)cyclohexene (PubChem CID 53259840) has the molecular formula C19H32O and a molecular weight of 276.46 g/mol. Its IUPAC name is (4S)-1-methoxy-5,5-dimethyl-4,6-bis(3-methylbut-2-enyl)cyclohexene.

Molecular Properties

Compound Name(4S)-1-methoxy-5,5-dimethyl-4,6-bis(3-methylbut-2-enyl)cyclohexene
PubChem CID53259840
Molecular FormulaC19H32O
Molecular Weight276.46 g/mol
Exact Mass276.25
IUPAC Name(4S)-1-methoxy-5,5-dimethyl-4,6-bis(3-methylbut-2-enyl)cyclohexene
SMILESCOC1=CC[C@H](CC=C(C)C)C(C)(C)C1CC=C(C)C
InChIInChI=1S/C19H32O/c1-14(2)8-10-16-11-13-18(20-7)17(19(16,5)6)12-9-15(3)4/h8-9,13,16-17H,10-12H2,1-7H3/t16-,17?/m0/s1
InChIKeyCKNALLKQMTXUMU-BHWOMJMDSA-N
XLogP5.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.46
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (4S)-1-methoxy-5,5-dimethyl-4,6-bis(3-methylbut-2-enyl)cyclohexene?
The IUPAC name of (4S)-1-methoxy-5,5-dimethyl-4,6-bis(3-methylbut-2-enyl)cyclohexene (CID 53259840) is (4S)-1-methoxy-5,5-dimethyl-4,6-bis(3-methylbut-2-enyl)cyclohexene.
What is the SMILES notation for (4S)-1-methoxy-5,5-dimethyl-4,6-bis(3-methylbut-2-enyl)cyclohexene?
The canonical SMILES for (4S)-1-methoxy-5,5-dimethyl-4,6-bis(3-methylbut-2-enyl)cyclohexene is COC1=CC[C@H](CC=C(C)C)C(C)(C)C1CC=C(C)C.
What is the InChIKey of (4S)-1-methoxy-5,5-dimethyl-4,6-bis(3-methylbut-2-enyl)cyclohexene?
The InChIKey is CKNALLKQMTXUMU-BHWOMJMDSA-N. The full InChI is InChI=1S/C19H32O/c1-14(2)8-10-16-11-13-18(20-7)17(19(16,5)6)12-9-15(3)4/h8-9,13,16-17H,10-12H2,1-7H3/t16-,17?/m0/s1.
What are the key properties of (4S)-1-methoxy-5,5-dimethyl-4,6-bis(3-methylbut-2-enyl)cyclohexene?
(4S)-1-methoxy-5,5-dimethyl-4,6-bis(3-methylbut-2-enyl)cyclohexene has a molecular weight of 276.46 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-methoxy-5,5-dimethyl-4,6-bis(3-methylbut-2-enyl)cyclohexene is sourced from PubChem (CID 53259840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).