(4,4-dichloro-3,3-dimethylcyclohexa-1,5-dien-1-yl)-phenylmethanone

C15H14Cl2O — CID 174479044

IUPAC(4,4-dichloro-3,3-dimethylcyclohexa-1,5-dien-1-yl)-phenylmethanone
SMILESCC1(C)C=C(C(=O)c2ccccc2)C=CC1(Cl)Cl
InChIInChI=1S/C15H14Cl2O/c1-14(2)10-12(8-9-15(14,16)17)13(18)11-6-4-3-5-7-11/h3-10H,1-2H3
InChIKeyDMTVSJCPAHNFQV-UHFFFAOYSA-N
MW281.18 g/mol
LogP4.57
Rot. Bonds2

About (4,4-dichloro-3,3-dimethylcyclohexa-1,5-dien-1-yl)-phenylmethanone

(4,4-dichloro-3,3-dimethylcyclohexa-1,5-dien-1-yl)-phenylmethanone (PubChem CID 174479044) has the molecular formula C15H14Cl2O and a molecular weight of 281.18 g/mol. Its IUPAC name is (4,4-dichloro-3,3-dimethylcyclohexa-1,5-dien-1-yl)-phenylmethanone.

Molecular Properties

Compound Name(4,4-dichloro-3,3-dimethylcyclohexa-1,5-dien-1-yl)-phenylmethanone
PubChem CID174479044
Molecular FormulaC15H14Cl2O
Molecular Weight281.18 g/mol
Exact Mass280.04
IUPAC Name(4,4-dichloro-3,3-dimethylcyclohexa-1,5-dien-1-yl)-phenylmethanone
SMILESCC1(C)C=C(C(=O)c2ccccc2)C=CC1(Cl)Cl
InChIInChI=1S/C15H14Cl2O/c1-14(2)10-12(8-9-15(14,16)17)13(18)11-6-4-3-5-7-11/h3-10H,1-2H3
InChIKeyDMTVSJCPAHNFQV-UHFFFAOYSA-N
XLogP4.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.18
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 70090183
(6-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-3-yl)-phenylmethanone
CID 175540001
4-benzoylcyclohexa-2,4-diene-1,1-dicarbonyl chloride
CID 88606159
bis(carbonochloridic acid);(4,4-dihydroxycyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 160659155
acetic acid;diphenylmethanone;hydrate
CID 161284686
(3,4-dichloro-4-ethoxycyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 170986593
diphenylmethanone;ethane
CID 158014879
(4-benzyl-4-chlorocyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 67224165
[4-(1-bromopropyl)-4-chlorocyclohexa-1,5-dien-1-yl]-phenylmethanone
CID 174368907
diphenylmethanone
CID 3102
(3-chloro-4-fluoro-4-methylsulfonylcyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 174392907
[4-chloro-4-(2-phenylethyl)cyclohexa-1,5-dien-1-yl]-phenylmethanone
CID 174486763

Frequently Asked Questions

What is the IUPAC name of (4,4-dichloro-3,3-dimethylcyclohexa-1,5-dien-1-yl)-phenylmethanone?
The IUPAC name of (4,4-dichloro-3,3-dimethylcyclohexa-1,5-dien-1-yl)-phenylmethanone (CID 174479044) is (4,4-dichloro-3,3-dimethylcyclohexa-1,5-dien-1-yl)-phenylmethanone.
What is the SMILES notation for (4,4-dichloro-3,3-dimethylcyclohexa-1,5-dien-1-yl)-phenylmethanone?
The canonical SMILES for (4,4-dichloro-3,3-dimethylcyclohexa-1,5-dien-1-yl)-phenylmethanone is CC1(C)C=C(C(=O)c2ccccc2)C=CC1(Cl)Cl.
What is the InChIKey of (4,4-dichloro-3,3-dimethylcyclohexa-1,5-dien-1-yl)-phenylmethanone?
The InChIKey is DMTVSJCPAHNFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2O/c1-14(2)10-12(8-9-15(14,16)17)13(18)11-6-4-3-5-7-11/h3-10H,1-2H3.
What are the key properties of (4,4-dichloro-3,3-dimethylcyclohexa-1,5-dien-1-yl)-phenylmethanone?
(4,4-dichloro-3,3-dimethylcyclohexa-1,5-dien-1-yl)-phenylmethanone has a molecular weight of 281.18 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dichloro-3,3-dimethylcyclohexa-1,5-dien-1-yl)-phenylmethanone is sourced from PubChem (CID 174479044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).