anisole;(1-hydroxycyclohexyl)-phenylmethanone;propanal

C23H30O4 — CID 175329205

IUPACanisole;(1-hydroxycyclohexyl)-phenylmethanone;propanal
SMILESCCC=O.COc1ccccc1.O=C(c1ccccc1)C1(O)CCCCC1
InChIInChI=1S/C13H16O2.C7H8O.C3H6O/c14-12(11-7-3-1-4-8-11)13(15)9-5-2-6-10-13;1-8-7-5-3-2-4-6-7;1-2-3-4/h1,3-4,7-8,15H,2,5-6,9-10H2;2-6H,1H3;3H,2H2,1H3
InChIKeyGBXRHYSJSBFGFV-UHFFFAOYSA-N
MW370.49 g/mol
LogP4.86
Rot. Bonds4

About anisole;(1-hydroxycyclohexyl)-phenylmethanone;propanal

anisole;(1-hydroxycyclohexyl)-phenylmethanone;propanal (PubChem CID 175329205) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is anisole;(1-hydroxycyclohexyl)-phenylmethanone;propanal.

Molecular Properties

Compound Nameanisole;(1-hydroxycyclohexyl)-phenylmethanone;propanal
PubChem CID175329205
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Nameanisole;(1-hydroxycyclohexyl)-phenylmethanone;propanal
SMILESCCC=O.COc1ccccc1.O=C(c1ccccc1)C1(O)CCCCC1
InChIInChI=1S/C13H16O2.C7H8O.C3H6O/c14-12(11-7-3-1-4-8-11)13(15)9-5-2-6-10-13;1-8-7-5-3-2-4-6-7;1-2-3-4/h1,3-4,7-8,15H,2,5-6,9-10H2;2-6H,1H3;3H,2H2,1H3
InChIKeyGBXRHYSJSBFGFV-UHFFFAOYSA-N
XLogP4.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hydrazine;(1-hydroxycyclohexyl)-phenylmethanone
CID 161340998
2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;(1-hydroxycyclohexyl)-phenylmethanone
CID 162007679
(1,1-dimethoxy-2-phenylethyl)benzene;(1-hydroxycyclohexyl)-phenylmethanone
CID 157395902
2,2-dimethoxy-1,2-diphenylethanone;diphenylmethanone;(1-hydroxycyclohexyl)-phenylmethanone
CID 159035325
N-[2-[(1-hydroxycyclohexanecarbonyl)amino]ethyl]-3-methoxybenzamide
CID 122150789
(1-hydroxycycloheptyl)-(2-methoxyphenyl)methanone
CID 103450061
1-[4-(1-hydroxycyclohexanecarbonyl)phenyl]ethanone
CID 175084066
(1-hydroxycyclohexyl)-phenylmethanone;2-hydroxy-1,2-diphenylethanone
CID 155168101
(1-hydroxycyclohexyl)-(3-methylphenyl)methanone
CID 103449690
[1-(4-methoxybenzoyl)cyclohexyl] formate
CID 87509300
diphenylmethanone;propanal
CID 159329764
11-bromoundec-1-ene;(1-hydroxycyclohexyl)-phenylmethanone;phenyl-(1-undec-10-enoxycyclohexyl)methanone
CID 159019938

Frequently Asked Questions

What is the IUPAC name of anisole;(1-hydroxycyclohexyl)-phenylmethanone;propanal?
The IUPAC name of anisole;(1-hydroxycyclohexyl)-phenylmethanone;propanal (CID 175329205) is anisole;(1-hydroxycyclohexyl)-phenylmethanone;propanal.
What is the SMILES notation for anisole;(1-hydroxycyclohexyl)-phenylmethanone;propanal?
The canonical SMILES for anisole;(1-hydroxycyclohexyl)-phenylmethanone;propanal is CCC=O.COc1ccccc1.O=C(c1ccccc1)C1(O)CCCCC1.
What is the InChIKey of anisole;(1-hydroxycyclohexyl)-phenylmethanone;propanal?
The InChIKey is GBXRHYSJSBFGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2.C7H8O.C3H6O/c14-12(11-7-3-1-4-8-11)13(15)9-5-2-6-10-13;1-8-7-5-3-2-4-6-7;1-2-3-4/h1,3-4,7-8,15H,2,5-6,9-10H2;2-6H,1H3;3H,2H2,1H3.
What are the key properties of anisole;(1-hydroxycyclohexyl)-phenylmethanone;propanal?
anisole;(1-hydroxycyclohexyl)-phenylmethanone;propanal has a molecular weight of 370.49 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for anisole;(1-hydroxycyclohexyl)-phenylmethanone;propanal is sourced from PubChem (CID 175329205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).