(4-dodecoxy-2,4-dihydroxycyclohexa-2,5-dien-1-yl)-phenylmethanone

C25H36O4 — CID 67207369

IUPAC(4-dodecoxy-2,4-dihydroxycyclohexa-2,5-dien-1-yl)-phenylmethanone
SMILESCCCCCCCCCCCCOC1(O)C=CC(C(=O)c2ccccc2)C(O)=C1
InChIInChI=1S/C25H36O4/c1-2-3-4-5-6-7-8-9-10-14-19-29-25(28)18-17-22(23(26)20-25)24(27)21-15-12-11-13-16-21/h11-13,15-18,20,22,26,28H,2-10,14,19H2,1H3
InChIKeyQAGKJENVSQDQRB-UHFFFAOYSA-N
MW400.56 g/mol
LogP6.12
Rot. Bonds14

About (4-dodecoxy-2,4-dihydroxycyclohexa-2,5-dien-1-yl)-phenylmethanone

(4-dodecoxy-2,4-dihydroxycyclohexa-2,5-dien-1-yl)-phenylmethanone (PubChem CID 67207369) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is (4-dodecoxy-2,4-dihydroxycyclohexa-2,5-dien-1-yl)-phenylmethanone.

Molecular Properties

Compound Name(4-dodecoxy-2,4-dihydroxycyclohexa-2,5-dien-1-yl)-phenylmethanone
PubChem CID67207369
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name(4-dodecoxy-2,4-dihydroxycyclohexa-2,5-dien-1-yl)-phenylmethanone
SMILESCCCCCCCCCCCCOC1(O)C=CC(C(=O)c2ccccc2)C(O)=C1
InChIInChI=1S/C25H36O4/c1-2-3-4-5-6-7-8-9-10-14-19-29-25(28)18-17-22(23(26)20-25)24(27)21-15-12-11-13-16-21/h11-13,15-18,20,22,26,28H,2-10,14,19H2,1H3
InChIKeyQAGKJENVSQDQRB-UHFFFAOYSA-N
XLogP6.12
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4,4-diethoxy-2-hydroxycyclohexa-2,5-dien-1-yl)-phenylmethanone
CID 19779984
phenyl-(4,6,6-trihydroxy-4-octoxycyclohex-2-en-1-yl)methanone
CID 23069385
(4-butoxy-2-hydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-(3-methoxyphenyl)methanone
CID 19907970
hexyl benzoate
CID 23235
butyl benzoate;hexyl benzoate
CID 22163024
CID 172820816
CID 172820816
CID 162308343
CID 162308343
benzoic acid;1-pentoxypentane
CID 70815519
potassium;hexadecyl benzoate;hydride
CID 174392583
hexyl 4-oxo-4-phenylbutanoate
CID 12510433
methanol;pentyl benzoate
CID 175222419
3-heptoxy-1-phenylpropan-1-one
CID 116692052

Frequently Asked Questions

What is the IUPAC name of (4-dodecoxy-2,4-dihydroxycyclohexa-2,5-dien-1-yl)-phenylmethanone?
The IUPAC name of (4-dodecoxy-2,4-dihydroxycyclohexa-2,5-dien-1-yl)-phenylmethanone (CID 67207369) is (4-dodecoxy-2,4-dihydroxycyclohexa-2,5-dien-1-yl)-phenylmethanone.
What is the SMILES notation for (4-dodecoxy-2,4-dihydroxycyclohexa-2,5-dien-1-yl)-phenylmethanone?
The canonical SMILES for (4-dodecoxy-2,4-dihydroxycyclohexa-2,5-dien-1-yl)-phenylmethanone is CCCCCCCCCCCCOC1(O)C=CC(C(=O)c2ccccc2)C(O)=C1.
What is the InChIKey of (4-dodecoxy-2,4-dihydroxycyclohexa-2,5-dien-1-yl)-phenylmethanone?
The InChIKey is QAGKJENVSQDQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O4/c1-2-3-4-5-6-7-8-9-10-14-19-29-25(28)18-17-22(23(26)20-25)24(27)21-15-12-11-13-16-21/h11-13,15-18,20,22,26,28H,2-10,14,19H2,1H3.
What are the key properties of (4-dodecoxy-2,4-dihydroxycyclohexa-2,5-dien-1-yl)-phenylmethanone?
(4-dodecoxy-2,4-dihydroxycyclohexa-2,5-dien-1-yl)-phenylmethanone has a molecular weight of 400.56 g/mol, XLogP of 6.12, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-dodecoxy-2,4-dihydroxycyclohexa-2,5-dien-1-yl)-phenylmethanone is sourced from PubChem (CID 67207369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).