2,2-dimethyl-3-phenylheptanal

C15H22O — CID 174996144

IUPAC2,2-dimethyl-3-phenylheptanal
SMILESCCCCC(c1ccccc1)C(C)(C)C=O
InChIInChI=1S/C15H22O/c1-4-5-11-14(15(2,3)12-16)13-9-7-6-8-10-13/h6-10,12,14H,4-5,11H2,1-3H3
InChIKeyMJWCJMUVWRDYMR-UHFFFAOYSA-N
MW218.34 g/mol
LogP4.19
Rot. Bonds6

About 2,2-dimethyl-3-phenylheptanal

2,2-dimethyl-3-phenylheptanal (PubChem CID 174996144) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is 2,2-dimethyl-3-phenylheptanal.

Molecular Properties

Compound Name2,2-dimethyl-3-phenylheptanal
PubChem CID174996144
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name2,2-dimethyl-3-phenylheptanal
SMILESCCCCC(c1ccccc1)C(C)(C)C=O
InChIInChI=1S/C15H22O/c1-4-5-11-14(15(2,3)12-16)13-9-7-6-8-10-13/h6-10,12,14H,4-5,11H2,1-3H3
InChIKeyMJWCJMUVWRDYMR-UHFFFAOYSA-N
XLogP4.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 54.19
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

(2,2-dimethyl-1-phenylheptan-3-yl)benzene
CID 173376871
3-phenylheptanal
CID 10954355
2,2-dimethoxyundecan-3-ylbenzene
CID 152553562
(2-chloro-2-methylundecan-3-yl)benzene
CID 151297079
2,2-dichloroundecan-3-ylbenzene
CID 151571814
2,2,4-trimethyloctan-3-ylbenzene
CID 151316851
1-phenylpentyl formate
CID 54289292
(2-formyl-1-oxo-3-phenylnonan-2-yl) 2-hydroxypropanoate
CID 141224780
(2-methyl-3-phenylheptan-2-yl) N-aminocarbamate
CID 174809384
azanium 2-methyl-3-phenylpentadecane-2-sulfonate
CID 140998618
[(E)-8-phenyldodec-6-en-5-yl]benzene
CID 14267465
2-(1,1,2-triphenylhexoxy)acetic acid
CID 175075419

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-phenylheptanal?
The IUPAC name of 2,2-dimethyl-3-phenylheptanal (CID 174996144) is 2,2-dimethyl-3-phenylheptanal.
What is the SMILES notation for 2,2-dimethyl-3-phenylheptanal?
The canonical SMILES for 2,2-dimethyl-3-phenylheptanal is CCCCC(c1ccccc1)C(C)(C)C=O.
What is the InChIKey of 2,2-dimethyl-3-phenylheptanal?
The InChIKey is MJWCJMUVWRDYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O/c1-4-5-11-14(15(2,3)12-16)13-9-7-6-8-10-13/h6-10,12,14H,4-5,11H2,1-3H3.
What are the key properties of 2,2-dimethyl-3-phenylheptanal?
2,2-dimethyl-3-phenylheptanal has a molecular weight of 218.34 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-phenylheptanal is sourced from PubChem (CID 174996144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).