(2,2-dimethylcyclopropyl)benzene;(2E,4E)-hepta-2,4,6-triene-2,4-diol

C18H24O2 — CID 144670626

IUPAC(2,2-dimethylcyclopropyl)benzene;(2E,4E)-hepta-2,4,6-triene-2,4-diol
SMILESC=C/C=C(O)\C=C(/C)O.CC1(C)CC1c1ccccc1
InChIInChI=1S/C11H14.C7H10O2/c1-11(2)8-10(11)9-6-4-3-5-7-9;1-3-4-7(9)5-6(2)8/h3-7,10H,8H2,1-2H3;3-5,8-9H,1H2,2H3/b;6-5+,7-4+
InChIKeyHAXFBDPZQIJWJO-JAJJSRBKSA-N
MW272.39 g/mol
LogP5.28
Rot. Bonds3

About (2,2-dimethylcyclopropyl)benzene;(2E,4E)-hepta-2,4,6-triene-2,4-diol

(2,2-dimethylcyclopropyl)benzene;(2E,4E)-hepta-2,4,6-triene-2,4-diol (PubChem CID 144670626) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is (2,2-dimethylcyclopropyl)benzene;(2E,4E)-hepta-2,4,6-triene-2,4-diol.

Molecular Properties

Compound Name(2,2-dimethylcyclopropyl)benzene;(2E,4E)-hepta-2,4,6-triene-2,4-diol
PubChem CID144670626
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name(2,2-dimethylcyclopropyl)benzene;(2E,4E)-hepta-2,4,6-triene-2,4-diol
SMILESC=C/C=C(O)\C=C(/C)O.CC1(C)CC1c1ccccc1
InChIInChI=1S/C11H14.C7H10O2/c1-11(2)8-10(11)9-6-4-3-5-7-9;1-3-4-7(9)5-6(2)8/h3-7,10H,8H2,1-2H3;3-5,8-9H,1H2,2H3/b;6-5+,7-4+
InChIKeyHAXFBDPZQIJWJO-JAJJSRBKSA-N
XLogP5.28
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.39
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(1R,2S)-2-methyl-2-(2-methylprop-1-enyl)cyclopropyl]benzene
CID 155932132
[(2R)-2-bromo-2-methylcyclopropyl]benzene
CID 166445339
[(1R,2S)-1-methyl-2-phenylcyclopropyl]methanol
CID 10607081
trans-(1R,2S)-1-methyl-2-phenylcyclopropan-1-amine;hydrochloride
CID 118483877
3-(2,2-dimethylcyclopropyl)benzoic acid
CID 68730456
(1-but-2-en-2-yl-2-phenylcyclopropyl)benzene
CID 601375
1-[(1R)-2,2-dimethylcyclopropyl]-4-methylbenzene
CID 144562671
2-ethenyl-2-methyl-3-phenyloxirane
CID 12508185
(2,2-dimethyl-3-methylidenecyclobutyl)benzene
CID 11095097
2,2,6,6-tetramethyl-4-phenylpiperidine
CID 11481361
[(1S,2S,3R,4R)-5,5-dimethyl-2,3,4-triphenylcyclohexyl]benzene
CID 124794227
(2-methyl-2-nitrosocyclopropyl)benzene
CID 88564269

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethylcyclopropyl)benzene;(2E,4E)-hepta-2,4,6-triene-2,4-diol?
The IUPAC name of (2,2-dimethylcyclopropyl)benzene;(2E,4E)-hepta-2,4,6-triene-2,4-diol (CID 144670626) is (2,2-dimethylcyclopropyl)benzene;(2E,4E)-hepta-2,4,6-triene-2,4-diol.
What is the SMILES notation for (2,2-dimethylcyclopropyl)benzene;(2E,4E)-hepta-2,4,6-triene-2,4-diol?
The canonical SMILES for (2,2-dimethylcyclopropyl)benzene;(2E,4E)-hepta-2,4,6-triene-2,4-diol is C=C/C=C(O)\C=C(/C)O.CC1(C)CC1c1ccccc1.
What is the InChIKey of (2,2-dimethylcyclopropyl)benzene;(2E,4E)-hepta-2,4,6-triene-2,4-diol?
The InChIKey is HAXFBDPZQIJWJO-JAJJSRBKSA-N. The full InChI is InChI=1S/C11H14.C7H10O2/c1-11(2)8-10(11)9-6-4-3-5-7-9;1-3-4-7(9)5-6(2)8/h3-7,10H,8H2,1-2H3;3-5,8-9H,1H2,2H3/b;6-5+,7-4+.
What are the key properties of (2,2-dimethylcyclopropyl)benzene;(2E,4E)-hepta-2,4,6-triene-2,4-diol?
(2,2-dimethylcyclopropyl)benzene;(2E,4E)-hepta-2,4,6-triene-2,4-diol has a molecular weight of 272.39 g/mol, XLogP of 5.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethylcyclopropyl)benzene;(2E,4E)-hepta-2,4,6-triene-2,4-diol is sourced from PubChem (CID 144670626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).