2-(1-phenylethyl)heptanal

C15H22O — CID 101475787

IUPAC2-(1-phenylethyl)heptanal
SMILESCCCCCC(C=O)C(C)c1ccccc1
InChIInChI=1S/C15H22O/c1-3-4-6-11-15(12-16)13(2)14-9-7-5-8-10-14/h5,7-10,12-13,15H,3-4,6,11H2,1-2H3
InChIKeyFYTDXCOYIGHMOI-UHFFFAOYSA-N
MW218.34 g/mol
LogP4.19
Rot. Bonds7

About 2-(1-phenylethyl)heptanal

2-(1-phenylethyl)heptanal (PubChem CID 101475787) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is 2-(1-phenylethyl)heptanal.

Molecular Properties

Compound Name2-(1-phenylethyl)heptanal
PubChem CID101475787
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name2-(1-phenylethyl)heptanal
SMILESCCCCCC(C=O)C(C)c1ccccc1
InChIInChI=1S/C15H22O/c1-3-4-6-11-15(12-16)13(2)14-9-7-5-8-10-14/h5,7-10,12-13,15H,3-4,6,11H2,1-2H3
InChIKeyFYTDXCOYIGHMOI-UHFFFAOYSA-N
XLogP4.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(1S)-2-nitro-1-phenylethyl]dodecanal
CID 138973271
5-methylundecan-6-ylbenzene
CID 173025924
1-phenyldodecyl formate
CID 91598065
1-phenylnonyl formate
CID 174585088
1-phenylheptyl formate
CID 174746901
4-ethenyl-3-phenyldodecan-2-one
CID 102429181
2-methyl-3-phenylbutanal
CID 3024886
hentriacontan-13-ylbenzene
CID 91306613
icosan-10-ylbenzene
CID 54351357
(2R)-2-[(R)-[4-(dimethylamino)phenyl]-(4-phenylphenyl)methyl]octanal
CID 135024924
(2S,3R)-2-phenylheptan-3-amine
CID 11252501
(2R)-2-phenylheptan-3-ol
CID 91322845

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylethyl)heptanal?
The IUPAC name of 2-(1-phenylethyl)heptanal (CID 101475787) is 2-(1-phenylethyl)heptanal.
What is the SMILES notation for 2-(1-phenylethyl)heptanal?
The canonical SMILES for 2-(1-phenylethyl)heptanal is CCCCCC(C=O)C(C)c1ccccc1.
What is the InChIKey of 2-(1-phenylethyl)heptanal?
The InChIKey is FYTDXCOYIGHMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O/c1-3-4-6-11-15(12-16)13(2)14-9-7-5-8-10-14/h5,7-10,12-13,15H,3-4,6,11H2,1-2H3.
What are the key properties of 2-(1-phenylethyl)heptanal?
2-(1-phenylethyl)heptanal has a molecular weight of 218.34 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylethyl)heptanal is sourced from PubChem (CID 101475787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).