3-(4-heptoxyphenyl)prop-2-ynenitrile

C16H19NO — CID 70500361

IUPAC3-(4-heptoxyphenyl)prop-2-ynenitrile
SMILESCCCCCCCOc1ccc(C#CC#N)cc1
InChIInChI=1S/C16H19NO/c1-2-3-4-5-6-14-18-16-11-9-15(10-12-16)8-7-13-17/h9-12H,2-6,14H2,1H3
InChIKeyYDUJRXXGVINCBB-UHFFFAOYSA-N
MW241.33 g/mol
LogP3.91
Rot. Bonds7

About 3-(4-heptoxyphenyl)prop-2-ynenitrile

3-(4-heptoxyphenyl)prop-2-ynenitrile (PubChem CID 70500361) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is 3-(4-heptoxyphenyl)prop-2-ynenitrile.

Molecular Properties

Compound Name3-(4-heptoxyphenyl)prop-2-ynenitrile
PubChem CID70500361
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name3-(4-heptoxyphenyl)prop-2-ynenitrile
SMILESCCCCCCCOc1ccc(C#CC#N)cc1
InChIInChI=1S/C16H19NO/c1-2-3-4-5-6-14-18-16-11-9-15(10-12-16)8-7-13-17/h9-12H,2-6,14H2,1H3
InChIKeyYDUJRXXGVINCBB-UHFFFAOYSA-N
XLogP3.91
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene
CID 15184823
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
1-decoxy-4-[4-(4-methylphenyl)buta-1,3-diynyl]benzene
CID 10429384
4-decoxybenzonitrile
CID 19021371
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-nitro-4-[4-(4-octoxyphenyl)buta-1,3-diynyl]benzene
CID 10022348
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178
3-[4-[2-(4-dodecoxyphenyl)ethynyl]phenoxy]propan-1-ol
CID 4556199
4-[2-(4-hexoxyphenyl)ethynyl]aniline
CID 22644339
1,4-dipentoxybenzene
CID 18314717
1-pentoxy-4-(2-phenylethynyl)benzene
CID 139636214

Frequently Asked Questions

What is the IUPAC name of 3-(4-heptoxyphenyl)prop-2-ynenitrile?
The IUPAC name of 3-(4-heptoxyphenyl)prop-2-ynenitrile (CID 70500361) is 3-(4-heptoxyphenyl)prop-2-ynenitrile.
What is the SMILES notation for 3-(4-heptoxyphenyl)prop-2-ynenitrile?
The canonical SMILES for 3-(4-heptoxyphenyl)prop-2-ynenitrile is CCCCCCCOc1ccc(C#CC#N)cc1.
What is the InChIKey of 3-(4-heptoxyphenyl)prop-2-ynenitrile?
The InChIKey is YDUJRXXGVINCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO/c1-2-3-4-5-6-14-18-16-11-9-15(10-12-16)8-7-13-17/h9-12H,2-6,14H2,1H3.
What are the key properties of 3-(4-heptoxyphenyl)prop-2-ynenitrile?
3-(4-heptoxyphenyl)prop-2-ynenitrile has a molecular weight of 241.33 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-heptoxyphenyl)prop-2-ynenitrile is sourced from PubChem (CID 70500361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).