(2-hydroperoxy-6-methyl-2-phenylhept-5-en-3-yl)benzene

C20H24O2 — CID 11312501

IUPAC(2-hydroperoxy-6-methyl-2-phenylhept-5-en-3-yl)benzene
SMILESCC(C)=CCC(c1ccccc1)C(C)(OO)c1ccccc1
InChIInChI=1S/C20H24O2/c1-16(2)14-15-19(17-10-6-4-7-11-17)20(3,22-21)18-12-8-5-9-13-18/h4-14,19,21H,15H2,1-3H3
InChIKeyJJCDNQAQXWVOTR-UHFFFAOYSA-N
MW296.41 g/mol
LogP5.53
Rot. Bonds6

About (2-hydroperoxy-6-methyl-2-phenylhept-5-en-3-yl)benzene

(2-hydroperoxy-6-methyl-2-phenylhept-5-en-3-yl)benzene (PubChem CID 11312501) has the molecular formula C20H24O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is (2-hydroperoxy-6-methyl-2-phenylhept-5-en-3-yl)benzene.

Molecular Properties

Compound Name(2-hydroperoxy-6-methyl-2-phenylhept-5-en-3-yl)benzene
PubChem CID11312501
Molecular FormulaC20H24O2
Molecular Weight296.41 g/mol
Exact Mass296.18
IUPAC Name(2-hydroperoxy-6-methyl-2-phenylhept-5-en-3-yl)benzene
SMILESCC(C)=CCC(c1ccccc1)C(C)(OO)c1ccccc1
InChIInChI=1S/C20H24O2/c1-16(2)14-15-19(17-10-6-4-7-11-17)20(3,22-21)18-12-8-5-9-13-18/h4-14,19,21H,15H2,1-3H3
InChIKeyJJCDNQAQXWVOTR-UHFFFAOYSA-N
XLogP5.53
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.41
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

3,7-dimethyl-4-phenylocta-1,6-dien-3-ol
CID 118649482
(2R)-5-methyl-2-phenylhex-4-enoic acid
CID 71722760
N-(4-methyl-1-phenylpent-3-enyl)benzenecarbothioamide
CID 10990098
(6-methyl-2-phenylhepta-1,5-dien-3-yl)benzene
CID 71416480
(2R,3R,4R,5R)-2,5-dimethoxy-2,5-diphenylhexane-3,4-diol
CID 101412286
tert-butyl-dimethyl-(10-methyl-5,7-diphenylundec-9-enoxy)silane
CID 153444046
2-hydroperoxypropan-2-ylbenzene;hydrochloride
CID 174888264
2-hydroperoxybutan-2-ylbenzene
CID 15510207
cumene;2-hydroperoxypropan-2-ol
CID 175197526
(5-methyl-2-phenylhex-4-enyl) 4-methylbenzenesulfonate
CID 11279388
[hydroperoxy(dimethoxy)methyl]benzene
CID 58623589
3,3-dimethyl-2-phenylpent-4-en-1-ol
CID 165392453

Frequently Asked Questions

What is the IUPAC name of (2-hydroperoxy-6-methyl-2-phenylhept-5-en-3-yl)benzene?
The IUPAC name of (2-hydroperoxy-6-methyl-2-phenylhept-5-en-3-yl)benzene (CID 11312501) is (2-hydroperoxy-6-methyl-2-phenylhept-5-en-3-yl)benzene.
What is the SMILES notation for (2-hydroperoxy-6-methyl-2-phenylhept-5-en-3-yl)benzene?
The canonical SMILES for (2-hydroperoxy-6-methyl-2-phenylhept-5-en-3-yl)benzene is CC(C)=CCC(c1ccccc1)C(C)(OO)c1ccccc1.
What is the InChIKey of (2-hydroperoxy-6-methyl-2-phenylhept-5-en-3-yl)benzene?
The InChIKey is JJCDNQAQXWVOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O2/c1-16(2)14-15-19(17-10-6-4-7-11-17)20(3,22-21)18-12-8-5-9-13-18/h4-14,19,21H,15H2,1-3H3.
What are the key properties of (2-hydroperoxy-6-methyl-2-phenylhept-5-en-3-yl)benzene?
(2-hydroperoxy-6-methyl-2-phenylhept-5-en-3-yl)benzene has a molecular weight of 296.41 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroperoxy-6-methyl-2-phenylhept-5-en-3-yl)benzene is sourced from PubChem (CID 11312501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).