cis-(1R,3R,4Z)-4-benzylidene-3-but-3-enyl-1-methylcyclohexane-1,3-diol

C18H24O2 — CID 177493543

IUPACcis-(1R,3R,4Z)-4-benzylidene-3-but-3-enyl-1-methylcyclohexane-1,3-diol
SMILESC=CCC[C@@]1(O)C[C@](C)(O)CC/C1=C/c1ccccc1
InChIInChI=1S/C18H24O2/c1-3-4-11-18(20)14-17(2,19)12-10-16(18)13-15-8-6-5-7-9-15/h3,5-9,13,19-20H,1,4,10-12,14H2,2H3/b16-13-/t17-,18-/m1/s1
InChIKeyIDFYQTMBDRVNLB-CRKJHWTRSA-N
MW272.39 g/mol
LogP3.70
Rot. Bonds4

About cis-(1R,3R,4Z)-4-benzylidene-3-but-3-enyl-1-methylcyclohexane-1,3-diol

cis-(1R,3R,4Z)-4-benzylidene-3-but-3-enyl-1-methylcyclohexane-1,3-diol (PubChem CID 177493543) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is cis-(1R,3R,4Z)-4-benzylidene-3-but-3-enyl-1-methylcyclohexane-1,3-diol.

Molecular Properties

Compound Namecis-(1R,3R,4Z)-4-benzylidene-3-but-3-enyl-1-methylcyclohexane-1,3-diol
PubChem CID177493543
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Namecis-(1R,3R,4Z)-4-benzylidene-3-but-3-enyl-1-methylcyclohexane-1,3-diol
SMILESC=CCC[C@@]1(O)C[C@](C)(O)CC/C1=C/c1ccccc1
InChIInChI=1S/C18H24O2/c1-3-4-11-18(20)14-17(2,19)12-10-16(18)13-15-8-6-5-7-9-15/h3,5-9,13,19-20H,1,4,10-12,14H2,2H3/b16-13-/t17-,18-/m1/s1
InChIKeyIDFYQTMBDRVNLB-CRKJHWTRSA-N
XLogP3.70
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-3-benzylidene-2,2-dimethyloxolane
CID 177435571
(3E)-3-benzylidene-2,2-dimethylcyclobutan-1-ol
CID 46919084
(3E)-2,2-dimethyl-3-[(4-phenylphenyl)methylidene]cyclobutan-1-ol
CID 46919184
(6E)-6-benzylidene-2,2-dimethylcyclohexan-1-ol
CID 10242437
buta-1,3-diene;fluoromethane;styrene
CID 174915183
4-but-3-enyl-4-(2-phenylethynyl)oxane
CID 122371268
(6Z)-6-benzylidene-2,2-bis(hydroxymethyl)cyclohexan-1-one
CID 117060458
(5R,6R,11R,12E)-12-benzylidene-11-(3-hydroxypropyl)-4,7-dioxadispiro[4.0.46.45]tetradecan-11-ol
CID 10642152
hept-1-ene;styrene
CID 163533806
(2R,3R)-2-but-3-enyl-2-methyl-1,3-diphenylaziridine
CID 139263960
3-benzylidene-4-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 140655203
(6E)-6-benzylidene-1-(isoquinolin-3-ylmethyl)-2,2-dimethylcyclohexan-1-ol
CID 5358762

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3R,4Z)-4-benzylidene-3-but-3-enyl-1-methylcyclohexane-1,3-diol?
The IUPAC name of cis-(1R,3R,4Z)-4-benzylidene-3-but-3-enyl-1-methylcyclohexane-1,3-diol (CID 177493543) is cis-(1R,3R,4Z)-4-benzylidene-3-but-3-enyl-1-methylcyclohexane-1,3-diol.
What is the SMILES notation for cis-(1R,3R,4Z)-4-benzylidene-3-but-3-enyl-1-methylcyclohexane-1,3-diol?
The canonical SMILES for cis-(1R,3R,4Z)-4-benzylidene-3-but-3-enyl-1-methylcyclohexane-1,3-diol is C=CCC[C@@]1(O)C[C@](C)(O)CC/C1=C/c1ccccc1.
What is the InChIKey of cis-(1R,3R,4Z)-4-benzylidene-3-but-3-enyl-1-methylcyclohexane-1,3-diol?
The InChIKey is IDFYQTMBDRVNLB-CRKJHWTRSA-N. The full InChI is InChI=1S/C18H24O2/c1-3-4-11-18(20)14-17(2,19)12-10-16(18)13-15-8-6-5-7-9-15/h3,5-9,13,19-20H,1,4,10-12,14H2,2H3/b16-13-/t17-,18-/m1/s1.
What are the key properties of cis-(1R,3R,4Z)-4-benzylidene-3-but-3-enyl-1-methylcyclohexane-1,3-diol?
cis-(1R,3R,4Z)-4-benzylidene-3-but-3-enyl-1-methylcyclohexane-1,3-diol has a molecular weight of 272.39 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3R,4Z)-4-benzylidene-3-but-3-enyl-1-methylcyclohexane-1,3-diol is sourced from PubChem (CID 177493543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).