(2E)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethanol;trans-(1E,3S,5S)-1-(2-chloroethylidene)-3,5-dimethyl-2-methylidenecyclohexane

C22H35ClO — CID 159399391

IUPAC(2E)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethanol;trans-(1E,3S,5S)-1-(2-chloroethylidene)-3,5-dimethyl-2-methylidenecyclohexane
SMILESC=C1/C(=C/CCl)C[C@@H](C)C[C@@H]1C.C=C1/C(=C/CO)C[C@@H](C)C[C@@H]1C
InChIInChI=1S/C11H17Cl.C11H18O/c2*1-8-6-9(2)10(3)11(7-8)4-5-12/h4,8-9H,3,5-7H2,1-2H3;4,8-9,12H,3,5-7H2,1-2H3/b2*11-4+/t2*8-,9-/m00/s1
InChIKeyLNDKKVWNLCWSNJ-XXCHNHOASA-N
MW350.97 g/mol
LogP6.30
Rot. Bonds2

About (2E)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethanol;trans-(1E,3S,5S)-1-(2-chloroethylidene)-3,5-dimethyl-2-methylidenecyclohexane

(2E)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethanol;trans-(1E,3S,5S)-1-(2-chloroethylidene)-3,5-dimethyl-2-methylidenecyclohexane (PubChem CID 159399391) has the molecular formula C22H35ClO and a molecular weight of 350.97 g/mol. Its IUPAC name is (2E)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethanol;trans-(1E,3S,5S)-1-(2-chloroethylidene)-3,5-dimethyl-2-methylidenecyclohexane.

Molecular Properties

Compound Name(2E)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethanol;trans-(1E,3S,5S)-1-(2-chloroethylidene)-3,5-dimethyl-2-methylidenecyclohexane
PubChem CID159399391
Molecular FormulaC22H35ClO
Molecular Weight350.97 g/mol
Exact Mass350.24
IUPAC Name(2E)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethanol;trans-(1E,3S,5S)-1-(2-chloroethylidene)-3,5-dimethyl-2-methylidenecyclohexane
SMILESC=C1/C(=C/CCl)C[C@@H](C)C[C@@H]1C.C=C1/C(=C/CO)C[C@@H](C)C[C@@H]1C
InChIInChI=1S/C11H17Cl.C11H18O/c2*1-8-6-9(2)10(3)11(7-8)4-5-12/h4,8-9H,3,5-7H2,1-2H3;4,8-9,12H,3,5-7H2,1-2H3/b2*11-4+/t2*8-,9-/m00/s1
InChIKeyLNDKKVWNLCWSNJ-XXCHNHOASA-N
XLogP6.30
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.97
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2E)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethanol;trans-(1E,3S,5S)-1-(2-chloroethylidene)-3,5-dimethyl-2-methylidenecyclohexane with MolForge

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Related Compounds

cis-(1Z,3S,5R)-1-(2-chloroethylidene)-3,5-dimethyl-2-methylidenecyclohexane
CID 59964397
(3Z,5S)-3-(2-chloroethylidene)-5-fluoro-4-methylidenecyclohexan-1-ol
CID 89090716
tert-butyl-[(3Z,5S)-3-(2-chloroethylidene)-5-methyl-2-methylidenecyclohexyl]oxy-dimethylsilane;tert-butyl-[(3Z,5S)-3-(2-diphenylphosphorylethylidene)-5-methyl-2-methylidenecyclohexyl]oxy-dimethylsilane
CID 54455919
1,3,5-trimethyl-2-methylidenecyclohexane
CID 58661247
(2E)-2-[(3R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethanol
CID 101099401
(2Z)-2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethanol
CID 18654178
1,4-dimethyl-2-methylidenecyclopentane;ethane
CID 144973768
(2E)-2-[5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]ethanol
CID 14483735
tert-butyl-[(1R,3Z,5S)-3-(2-chloroethylidene)-5-fluoro-4-methylidenecyclohexyl]oxy-dimethylsilane
CID 11243654
[3-[(2R)-2-[(4E,7aR)-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]sulfanyl-4-chlorophenyl]methanol
CID 10117736
(5Z)-4-methylidene-5-(2-phosphanylethylidene)cyclohexane-1,3-diol
CID 88564570
2-(4-butyl-2-methylcyclopentylidene)ethanol
CID 123139108

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethanol;trans-(1E,3S,5S)-1-(2-chloroethylidene)-3,5-dimethyl-2-methylidenecyclohexane?
The IUPAC name of (2E)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethanol;trans-(1E,3S,5S)-1-(2-chloroethylidene)-3,5-dimethyl-2-methylidenecyclohexane (CID 159399391) is (2E)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethanol;trans-(1E,3S,5S)-1-(2-chloroethylidene)-3,5-dimethyl-2-methylidenecyclohexane.
What is the SMILES notation for (2E)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethanol;trans-(1E,3S,5S)-1-(2-chloroethylidene)-3,5-dimethyl-2-methylidenecyclohexane?
The canonical SMILES for (2E)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethanol;trans-(1E,3S,5S)-1-(2-chloroethylidene)-3,5-dimethyl-2-methylidenecyclohexane is C=C1/C(=C/CCl)C[C@@H](C)C[C@@H]1C.C=C1/C(=C/CO)C[C@@H](C)C[C@@H]1C.
What is the InChIKey of (2E)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethanol;trans-(1E,3S,5S)-1-(2-chloroethylidene)-3,5-dimethyl-2-methylidenecyclohexane?
The InChIKey is LNDKKVWNLCWSNJ-XXCHNHOASA-N. The full InChI is InChI=1S/C11H17Cl.C11H18O/c2*1-8-6-9(2)10(3)11(7-8)4-5-12/h4,8-9H,3,5-7H2,1-2H3;4,8-9,12H,3,5-7H2,1-2H3/b2*11-4+/t2*8-,9-/m00/s1.
What are the key properties of (2E)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethanol;trans-(1E,3S,5S)-1-(2-chloroethylidene)-3,5-dimethyl-2-methylidenecyclohexane?
(2E)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethanol;trans-(1E,3S,5S)-1-(2-chloroethylidene)-3,5-dimethyl-2-methylidenecyclohexane has a molecular weight of 350.97 g/mol, XLogP of 6.30, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethanol;trans-(1E,3S,5S)-1-(2-chloroethylidene)-3,5-dimethyl-2-methylidenecyclohexane is sourced from PubChem (CID 159399391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).