phenyl-(4,6,6-trihydroxy-4-octoxycyclohex-2-en-1-yl)methanone

C21H30O5 — CID 23069385

IUPACphenyl-(4,6,6-trihydroxy-4-octoxycyclohex-2-en-1-yl)methanone
SMILESCCCCCCCCOC1(O)C=CC(C(=O)c2ccccc2)C(O)(O)C1
InChIInChI=1S/C21H30O5/c1-2-3-4-5-6-10-15-26-20(23)14-13-18(21(24,25)16-20)19(22)17-11-8-7-9-12-17/h7-9,11-14,18,23-25H,2-6,10,15-16H2,1H3
InChIKeyNUNZEHSTWPYZOR-UHFFFAOYSA-N
MW362.47 g/mol
LogP3.19
Rot. Bonds10

About phenyl-(4,6,6-trihydroxy-4-octoxycyclohex-2-en-1-yl)methanone

phenyl-(4,6,6-trihydroxy-4-octoxycyclohex-2-en-1-yl)methanone (PubChem CID 23069385) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is phenyl-(4,6,6-trihydroxy-4-octoxycyclohex-2-en-1-yl)methanone.

Molecular Properties

Compound Namephenyl-(4,6,6-trihydroxy-4-octoxycyclohex-2-en-1-yl)methanone
PubChem CID23069385
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Namephenyl-(4,6,6-trihydroxy-4-octoxycyclohex-2-en-1-yl)methanone
SMILESCCCCCCCCOC1(O)C=CC(C(=O)c2ccccc2)C(O)(O)C1
InChIInChI=1S/C21H30O5/c1-2-3-4-5-6-10-15-26-20(23)14-13-18(21(24,25)16-20)19(22)17-11-8-7-9-12-17/h7-9,11-14,18,23-25H,2-6,10,15-16H2,1H3
InChIKeyNUNZEHSTWPYZOR-UHFFFAOYSA-N
XLogP3.19
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-dodecoxy-2,4-dihydroxycyclohexa-2,5-dien-1-yl)-phenylmethanone
CID 67207369
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
1-hexoxy-5-(2-phenylphenyl)cyclohexa-2,4-dien-1-ol
CID 67942873
trisodium;dodecyl sulfate;benzoate
CID 172740114
methanol;pentyl benzoate
CID 175222419
1-[(1R,2S,3S)-2-benzoyl-3-hydroxy-3-methylcyclohexyl]nonan-1-one
CID 101432574
1-octoxy-4-phenyldiazenylcyclohexa-2,4-dien-1-ol
CID 70173104

Frequently Asked Questions

What is the IUPAC name of phenyl-(4,6,6-trihydroxy-4-octoxycyclohex-2-en-1-yl)methanone?
The IUPAC name of phenyl-(4,6,6-trihydroxy-4-octoxycyclohex-2-en-1-yl)methanone (CID 23069385) is phenyl-(4,6,6-trihydroxy-4-octoxycyclohex-2-en-1-yl)methanone.
What is the SMILES notation for phenyl-(4,6,6-trihydroxy-4-octoxycyclohex-2-en-1-yl)methanone?
The canonical SMILES for phenyl-(4,6,6-trihydroxy-4-octoxycyclohex-2-en-1-yl)methanone is CCCCCCCCOC1(O)C=CC(C(=O)c2ccccc2)C(O)(O)C1.
What is the InChIKey of phenyl-(4,6,6-trihydroxy-4-octoxycyclohex-2-en-1-yl)methanone?
The InChIKey is NUNZEHSTWPYZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O5/c1-2-3-4-5-6-10-15-26-20(23)14-13-18(21(24,25)16-20)19(22)17-11-8-7-9-12-17/h7-9,11-14,18,23-25H,2-6,10,15-16H2,1H3.
What are the key properties of phenyl-(4,6,6-trihydroxy-4-octoxycyclohex-2-en-1-yl)methanone?
phenyl-(4,6,6-trihydroxy-4-octoxycyclohex-2-en-1-yl)methanone has a molecular weight of 362.47 g/mol, XLogP of 3.19, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-(4,6,6-trihydroxy-4-octoxycyclohex-2-en-1-yl)methanone is sourced from PubChem (CID 23069385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).