1-but-1-ynyl-3-decoxy-5-pentadecylbenzene

C35H60O — CID 176949233

IUPAC1-but-1-ynyl-3-decoxy-5-pentadecylbenzene
SMILESCCC#Cc1cc(CCCCCCCCCCCCCCC)cc(OCCCCCCCCCC)c1
InChIInChI=1S/C35H60O/c1-4-7-10-12-14-16-17-18-19-20-21-23-25-28-34-30-33(27-9-6-3)31-35(32-34)36-29-26-24-22-15-13-11-8-5-2/h30-32H,4-8,10-26,28-29H2,1-3H3
InChIKeyDRRKFHPOQPNFGE-UHFFFAOYSA-N
MW496.86 g/mol
LogP11.60
Rot. Bonds24

About 1-but-1-ynyl-3-decoxy-5-pentadecylbenzene

1-but-1-ynyl-3-decoxy-5-pentadecylbenzene (PubChem CID 176949233) has the molecular formula C35H60O and a molecular weight of 496.86 g/mol. Its IUPAC name is 1-but-1-ynyl-3-decoxy-5-pentadecylbenzene.

Molecular Properties

Compound Name1-but-1-ynyl-3-decoxy-5-pentadecylbenzene
PubChem CID176949233
Molecular FormulaC35H60O
Molecular Weight496.86 g/mol
Exact Mass496.46
IUPAC Name1-but-1-ynyl-3-decoxy-5-pentadecylbenzene
SMILESCCC#Cc1cc(CCCCCCCCCCCCCCC)cc(OCCCCCCCCCC)c1
InChIInChI=1S/C35H60O/c1-4-7-10-12-14-16-17-18-19-20-21-23-25-28-34-30-33(27-9-6-3)31-35(32-34)36-29-26-24-22-15-13-11-8-5-2/h30-32H,4-8,10-26,28-29H2,1-3H3
InChIKeyDRRKFHPOQPNFGE-UHFFFAOYSA-N
XLogP11.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.86
LogP ≤ 511.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-butyl-3,5-di(octacosoxy)benzene
CID 91381222
1-butyl-3,5-diheptoxybenzene
CID 91325989
1-butyl-3,5-di(undecoxy)benzene
CID 173166651
1-hexoxy-4-pentylbenzene
CID 54277450
4-(3,5-dihexylphenoxy)butane-1-sulfonic acid
CID 101315413
1,2,3-trichloro-5-heptoxybenzene
CID 101293566
(4-pentylphenyl)-[4-[7-[4-[(4-pentylphenyl)diazenyl]phenoxy]heptoxy]phenyl]diazene
CID 101048948
2-hexoxy-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 19912559
2-heptoxy-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 19912357
2-heptoxy-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 19912485
[3-(hydroxymethyl)-5-tetradecoxyphenyl]methanol
CID 67507886
1-(chloromethyl)-3,5-di(nonoxy)benzene
CID 69306580

Frequently Asked Questions

What is the IUPAC name of 1-but-1-ynyl-3-decoxy-5-pentadecylbenzene?
The IUPAC name of 1-but-1-ynyl-3-decoxy-5-pentadecylbenzene (CID 176949233) is 1-but-1-ynyl-3-decoxy-5-pentadecylbenzene.
What is the SMILES notation for 1-but-1-ynyl-3-decoxy-5-pentadecylbenzene?
The canonical SMILES for 1-but-1-ynyl-3-decoxy-5-pentadecylbenzene is CCC#Cc1cc(CCCCCCCCCCCCCCC)cc(OCCCCCCCCCC)c1.
What is the InChIKey of 1-but-1-ynyl-3-decoxy-5-pentadecylbenzene?
The InChIKey is DRRKFHPOQPNFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H60O/c1-4-7-10-12-14-16-17-18-19-20-21-23-25-28-34-30-33(27-9-6-3)31-35(32-34)36-29-26-24-22-15-13-11-8-5-2/h30-32H,4-8,10-26,28-29H2,1-3H3.
What are the key properties of 1-but-1-ynyl-3-decoxy-5-pentadecylbenzene?
1-but-1-ynyl-3-decoxy-5-pentadecylbenzene has a molecular weight of 496.86 g/mol, XLogP of 11.60, 24 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-1-ynyl-3-decoxy-5-pentadecylbenzene is sourced from PubChem (CID 176949233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).