ethane;formic acid;1-hexoxy-4-[2-(4-methylphenyl)ethynyl]benzene

C24H32O3 — CID 154693915

IUPACethane;formic acid;1-hexoxy-4-[2-(4-methylphenyl)ethynyl]benzene
SMILESCC.CCCCCCOc1ccc(C#Cc2ccc(C)cc2)cc1.O=CO
InChIInChI=1S/C21H24O.C2H6.CH2O2/c1-3-4-5-6-17-22-21-15-13-20(14-16-21)12-11-19-9-7-18(2)8-10-19;1-2;2-1-3/h7-10,13-16H,3-6,17H2,1-2H3;1-2H3;1H,(H,2,3)
InChIKeyFYZVMGGPDSVDHV-UHFFFAOYSA-N
MW368.52 g/mol
LogP6.08
Rot. Bonds6

About ethane;formic acid;1-hexoxy-4-[2-(4-methylphenyl)ethynyl]benzene

ethane;formic acid;1-hexoxy-4-[2-(4-methylphenyl)ethynyl]benzene (PubChem CID 154693915) has the molecular formula C24H32O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is ethane;formic acid;1-hexoxy-4-[2-(4-methylphenyl)ethynyl]benzene.

Molecular Properties

Compound Nameethane;formic acid;1-hexoxy-4-[2-(4-methylphenyl)ethynyl]benzene
PubChem CID154693915
Molecular FormulaC24H32O3
Molecular Weight368.52 g/mol
Exact Mass368.24
IUPAC Nameethane;formic acid;1-hexoxy-4-[2-(4-methylphenyl)ethynyl]benzene
SMILESCC.CCCCCCOc1ccc(C#Cc2ccc(C)cc2)cc1.O=CO
InChIInChI=1S/C21H24O.C2H6.CH2O2/c1-3-4-5-6-17-22-21-15-13-20(14-16-21)12-11-19-9-7-18(2)8-10-19;1-2;2-1-3/h7-10,13-16H,3-6,17H2,1-2H3;1-2H3;1H,(H,2,3)
InChIKeyFYZVMGGPDSVDHV-UHFFFAOYSA-N
XLogP6.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-methylphenyl)buta-1,3-diynyl]benzene
CID 10429384
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
3-[4-[2-(4-dodecoxyphenyl)ethynyl]phenoxy]propan-1-ol
CID 4556199
4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid
CID 122365436
1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene
CID 15184823
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178
1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 163706306
4-[2-(4-hexoxyphenyl)ethynyl]aniline
CID 22644339
1-pentoxy-4-(2-phenylethynyl)benzene
CID 139636214
1-hexoxy-4-[2-(4-hex-1-ynylphenyl)ethynyl]benzene
CID 67827311
pentakis(4-[2-(4-heptoxyphenyl)ethynyl]benzenethiol);pentahydrofluoride
CID 173376409
ethane;1-hexoxy-4-methylbenzene;(3Z)-2-methylhexa-1,3,5-triene
CID 143066662

Frequently Asked Questions

What is the IUPAC name of ethane;formic acid;1-hexoxy-4-[2-(4-methylphenyl)ethynyl]benzene?
The IUPAC name of ethane;formic acid;1-hexoxy-4-[2-(4-methylphenyl)ethynyl]benzene (CID 154693915) is ethane;formic acid;1-hexoxy-4-[2-(4-methylphenyl)ethynyl]benzene.
What is the SMILES notation for ethane;formic acid;1-hexoxy-4-[2-(4-methylphenyl)ethynyl]benzene?
The canonical SMILES for ethane;formic acid;1-hexoxy-4-[2-(4-methylphenyl)ethynyl]benzene is CC.CCCCCCOc1ccc(C#Cc2ccc(C)cc2)cc1.O=CO.
What is the InChIKey of ethane;formic acid;1-hexoxy-4-[2-(4-methylphenyl)ethynyl]benzene?
The InChIKey is FYZVMGGPDSVDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O.C2H6.CH2O2/c1-3-4-5-6-17-22-21-15-13-20(14-16-21)12-11-19-9-7-18(2)8-10-19;1-2;2-1-3/h7-10,13-16H,3-6,17H2,1-2H3;1-2H3;1H,(H,2,3).
What are the key properties of ethane;formic acid;1-hexoxy-4-[2-(4-methylphenyl)ethynyl]benzene?
ethane;formic acid;1-hexoxy-4-[2-(4-methylphenyl)ethynyl]benzene has a molecular weight of 368.52 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;formic acid;1-hexoxy-4-[2-(4-methylphenyl)ethynyl]benzene is sourced from PubChem (CID 154693915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).