3-(4-heptan-2-ylphenyl)prop-2-enal

C16H22O — CID 175085661

IUPAC3-(4-heptan-2-ylphenyl)prop-2-enal
SMILESCCCCCC(C)c1ccc(C=CC=O)cc1
InChIInChI=1S/C16H22O/c1-3-4-5-7-14(2)16-11-9-15(10-12-16)8-6-13-17/h6,8-14H,3-5,7H2,1-2H3
InChIKeyARCRVTUWWDEIRM-UHFFFAOYSA-N
MW230.35 g/mol
LogP4.58
Rot. Bonds7

About 3-(4-heptan-2-ylphenyl)prop-2-enal

3-(4-heptan-2-ylphenyl)prop-2-enal (PubChem CID 175085661) has the molecular formula C16H22O and a molecular weight of 230.35 g/mol. Its IUPAC name is 3-(4-heptan-2-ylphenyl)prop-2-enal.

Molecular Properties

Compound Name3-(4-heptan-2-ylphenyl)prop-2-enal
PubChem CID175085661
Molecular FormulaC16H22O
Molecular Weight230.35 g/mol
Exact Mass230.17
IUPAC Name3-(4-heptan-2-ylphenyl)prop-2-enal
SMILESCCCCCC(C)c1ccc(C=CC=O)cc1
InChIInChI=1S/C16H22O/c1-3-4-5-7-14(2)16-11-9-15(10-12-16)8-6-13-17/h6,8-14H,3-5,7H2,1-2H3
InChIKeyARCRVTUWWDEIRM-UHFFFAOYSA-N
XLogP4.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 54.58
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-butylphenyl)prop-2-enal
CID 20981088
(E)-3-(4-nonoxyphenyl)prop-2-enal
CID 87527028
2-[2-(4-hexan-2-ylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123374301
4-docosan-2-ylaniline
CID 22757336
(E)-3-[4-(tetradecylamino)phenyl]prop-2-enal
CID 88747551
(2Z,4E)-2-isocyano-5-[4-[4-(4-octan-2-ylphenyl)-N-[4-(4-octan-2-ylphenyl)phenyl]anilino]phenyl]penta-2,4-dienoic acid
CID 58660268
1-hexan-2-yl-4-propan-2-ylbenzene
CID 139769010
1-heptan-2-yl-4-(trifluoromethyl)benzene
CID 167049973
4-(1-hydroxyhexyl)benzaldehyde
CID 22246899
octadecan-1-amine;(E)-3-phenylprop-2-enal
CID 175548086
4-tetradecan-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonic acid
CID 169446924
4-undecan-2-ylbenzenesulfonic acid
CID 6454295

Frequently Asked Questions

What is the IUPAC name of 3-(4-heptan-2-ylphenyl)prop-2-enal?
The IUPAC name of 3-(4-heptan-2-ylphenyl)prop-2-enal (CID 175085661) is 3-(4-heptan-2-ylphenyl)prop-2-enal.
What is the SMILES notation for 3-(4-heptan-2-ylphenyl)prop-2-enal?
The canonical SMILES for 3-(4-heptan-2-ylphenyl)prop-2-enal is CCCCCC(C)c1ccc(C=CC=O)cc1.
What is the InChIKey of 3-(4-heptan-2-ylphenyl)prop-2-enal?
The InChIKey is ARCRVTUWWDEIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O/c1-3-4-5-7-14(2)16-11-9-15(10-12-16)8-6-13-17/h6,8-14H,3-5,7H2,1-2H3.
What are the key properties of 3-(4-heptan-2-ylphenyl)prop-2-enal?
3-(4-heptan-2-ylphenyl)prop-2-enal has a molecular weight of 230.35 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-heptan-2-ylphenyl)prop-2-enal is sourced from PubChem (CID 175085661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).