3-methyl-3-phenyl-2,2-dipropylheptanal

C20H32O — CID 175329982

IUPAC3-methyl-3-phenyl-2,2-dipropylheptanal
SMILESCCCCC(C)(c1ccccc1)C(C=O)(CCC)CCC
InChIInChI=1S/C20H32O/c1-5-8-16-19(4,18-12-10-9-11-13-18)20(17-21,14-6-2)15-7-3/h9-13,17H,5-8,14-16H2,1-4H3
InChIKeyBCEWKUZATURJAP-UHFFFAOYSA-N
MW288.47 g/mol
LogP5.92
Rot. Bonds10

About 3-methyl-3-phenyl-2,2-dipropylheptanal

3-methyl-3-phenyl-2,2-dipropylheptanal (PubChem CID 175329982) has the molecular formula C20H32O and a molecular weight of 288.47 g/mol. Its IUPAC name is 3-methyl-3-phenyl-2,2-dipropylheptanal.

Molecular Properties

Compound Name3-methyl-3-phenyl-2,2-dipropylheptanal
PubChem CID175329982
Molecular FormulaC20H32O
Molecular Weight288.47 g/mol
Exact Mass288.25
IUPAC Name3-methyl-3-phenyl-2,2-dipropylheptanal
SMILESCCCCC(C)(c1ccccc1)C(C=O)(CCC)CCC
InChIInChI=1S/C20H32O/c1-5-8-16-19(4,18-12-10-9-11-13-18)20(17-21,14-6-2)15-7-3/h9-13,17H,5-8,14-16H2,1-4H3
InChIKeyBCEWKUZATURJAP-UHFFFAOYSA-N
XLogP5.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.47
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-2,2,3-trimethylheptan-3-yl]benzene
CID 158389582
2-methyl-2-phenylicosanal
CID 174730762
(2S)-2-phenylhexan-2-amine
CID 10889241
2-methyl-2-phenylbutanal;hydrochloride
CID 141064880
(3,3-dimethyl-2-phenylheptan-2-yl)benzene
CID 139749587
tert-butylbenzene;hexane
CID 175254424
1,1-diphenylpentan-1-amine
CID 10263654
[(5R,6R,7E)-6-butyl-7-ethenyl-5,6-dimethyldeca-7,9-dien-5-yl]benzene
CID 166095952
(2R)-2-phenylhexan-2-amine;hydrochloride
CID 53487309
calcium;hydride;2-methyl-2-phenylhexanoic acid
CID 175225013
3-methyl-7-oxo-3-phenylheptanoic acid;3-methyl-3-phenylheptanoic acid
CID 143079797
4-(3-ethyl-4-methyl-3-phenyldecan-4-yl)aniline
CID 134331731

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-phenyl-2,2-dipropylheptanal?
The IUPAC name of 3-methyl-3-phenyl-2,2-dipropylheptanal (CID 175329982) is 3-methyl-3-phenyl-2,2-dipropylheptanal.
What is the SMILES notation for 3-methyl-3-phenyl-2,2-dipropylheptanal?
The canonical SMILES for 3-methyl-3-phenyl-2,2-dipropylheptanal is CCCCC(C)(c1ccccc1)C(C=O)(CCC)CCC.
What is the InChIKey of 3-methyl-3-phenyl-2,2-dipropylheptanal?
The InChIKey is BCEWKUZATURJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O/c1-5-8-16-19(4,18-12-10-9-11-13-18)20(17-21,14-6-2)15-7-3/h9-13,17H,5-8,14-16H2,1-4H3.
What are the key properties of 3-methyl-3-phenyl-2,2-dipropylheptanal?
3-methyl-3-phenyl-2,2-dipropylheptanal has a molecular weight of 288.47 g/mol, XLogP of 5.92, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-phenyl-2,2-dipropylheptanal is sourced from PubChem (CID 175329982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).