1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene

C36H50O2 — CID 15184823

IUPAC1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene
SMILESCCCCCCCCCCOc1ccc(C#CC#Cc2ccc(OCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C36H50O2/c1-3-5-7-9-11-13-15-19-31-37-35-27-23-33(24-28-35)21-17-18-22-34-25-29-36(30-26-34)38-32-20-16-14-12-10-8-6-4-2/h23-30H,3-16,19-20,31-32H2,1-2H3
InChIKeyDYHXWMCDPZIOBO-UHFFFAOYSA-N
MW514.79 g/mol
LogP10.13
Rot. Bonds20

About 1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene

1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene (PubChem CID 15184823) has the molecular formula C36H50O2 and a molecular weight of 514.79 g/mol. Its IUPAC name is 1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene.

Molecular Properties

Compound Name1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene
PubChem CID15184823
Molecular FormulaC36H50O2
Molecular Weight514.79 g/mol
Exact Mass514.38
IUPAC Name1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene
SMILESCCCCCCCCCCOc1ccc(C#CC#Cc2ccc(OCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C36H50O2/c1-3-5-7-9-11-13-15-19-31-37-35-27-23-33(24-28-35)21-17-18-22-34-25-29-36(30-26-34)38-32-20-16-14-12-10-8-6-4-2/h23-30H,3-16,19-20,31-32H2,1-2H3
InChIKeyDYHXWMCDPZIOBO-UHFFFAOYSA-N
XLogP10.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.79
LogP ≤ 510.13
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-methylphenyl)buta-1,3-diynyl]benzene
CID 10429384
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
3-(4-heptoxyphenyl)prop-2-ynenitrile
CID 70500361
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-butoxy-4-[2-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethynyl]benzene
CID 141226399
1-nitro-4-[4-(4-octoxyphenyl)buta-1,3-diynyl]benzene
CID 10022348
3-[4-[2-(4-dodecoxyphenyl)ethynyl]phenoxy]propan-1-ol
CID 4556199
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178
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 1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene?
The IUPAC name of 1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene (CID 15184823) is 1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene.
What is the SMILES notation for 1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene?
The canonical SMILES for 1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene is CCCCCCCCCCOc1ccc(C#CC#Cc2ccc(OCCCCCCCCCC)cc2)cc1.
What is the InChIKey of 1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene?
The InChIKey is DYHXWMCDPZIOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50O2/c1-3-5-7-9-11-13-15-19-31-37-35-27-23-33(24-28-35)21-17-18-22-34-25-29-36(30-26-34)38-32-20-16-14-12-10-8-6-4-2/h23-30H,3-16,19-20,31-32H2,1-2H3.
What are the key properties of 1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene?
1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene has a molecular weight of 514.79 g/mol, XLogP of 10.13, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene is sourced from PubChem (CID 15184823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).