diphenylmethanone;heptanal;heptan-1-ol

C27H40O3 — CID 158829151

IUPACdiphenylmethanone;heptanal;heptan-1-ol
SMILESCCCCCCC=O.CCCCCCCO.O=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C13H10O.C7H16O.C7H14O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;2*1-2-3-4-5-6-7-8/h1-10H;8H,2-7H2,1H3;7H,2-6H2,1H3
InChIKeyIWVDJJVRWZQQJR-UHFFFAOYSA-N
MW412.61 g/mol
LogP7.02
Rot. Bonds12

About diphenylmethanone;heptanal;heptan-1-ol

diphenylmethanone;heptanal;heptan-1-ol (PubChem CID 158829151) has the molecular formula C27H40O3 and a molecular weight of 412.61 g/mol. Its IUPAC name is diphenylmethanone;heptanal;heptan-1-ol.

Molecular Properties

Compound Namediphenylmethanone;heptanal;heptan-1-ol
PubChem CID158829151
Molecular FormulaC27H40O3
Molecular Weight412.61 g/mol
Exact Mass412.30
IUPAC Namediphenylmethanone;heptanal;heptan-1-ol
SMILESCCCCCCC=O.CCCCCCCO.O=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C13H10O.C7H16O.C7H14O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;2*1-2-3-4-5-6-7-8/h1-10H;8H,2-7H2,1H3;7H,2-6H2,1H3
InChIKeyIWVDJJVRWZQQJR-UHFFFAOYSA-N
XLogP7.02
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.61
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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benzoic acid;tridecan-1-ol
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docosan-1-ol;icosanal;tricosan-1-ol
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hexanal;(2-nitrophenyl)-phenylmethanone
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diphenylmethanone;propanal
CID 159329764
carbonic acid;dodecanal
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ethane-1,2-diol;heptanal
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butan-1-ol;(4-hydroxyphenyl)-phenylmethanone;titanium
CID 59487979
6-(4-benzoylanilino)hexanal
CID 100969880
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CID 139819792

Frequently Asked Questions

What is the IUPAC name of diphenylmethanone;heptanal;heptan-1-ol?
The IUPAC name of diphenylmethanone;heptanal;heptan-1-ol (CID 158829151) is diphenylmethanone;heptanal;heptan-1-ol.
What is the SMILES notation for diphenylmethanone;heptanal;heptan-1-ol?
The canonical SMILES for diphenylmethanone;heptanal;heptan-1-ol is CCCCCCC=O.CCCCCCCO.O=C(c1ccccc1)c1ccccc1.
What is the InChIKey of diphenylmethanone;heptanal;heptan-1-ol?
The InChIKey is IWVDJJVRWZQQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O.C7H16O.C7H14O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;2*1-2-3-4-5-6-7-8/h1-10H;8H,2-7H2,1H3;7H,2-6H2,1H3.
What are the key properties of diphenylmethanone;heptanal;heptan-1-ol?
diphenylmethanone;heptanal;heptan-1-ol has a molecular weight of 412.61 g/mol, XLogP of 7.02, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diphenylmethanone;heptanal;heptan-1-ol is sourced from PubChem (CID 158829151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).