1-decoxy-4-methylbenzene;hexadeca-2,4,6,8,10,12,14-heptayne;molecular hydrogen;hydrate

C33H54O2 — CID 159488008

IUPAC1-decoxy-4-methylbenzene;hexadeca-2,4,6,8,10,12,14-heptayne;molecular hydrogen;hydrate
SMILESCC#CC#CC#CC#CC#CC#CC#CC.CCCCCCCCCCOc1ccc(C)cc1.O.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C17H28O.C16H6.H2O.9H2/c1-3-4-5-6-7-8-9-10-15-18-17-13-11-16(2)12-14-17;1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;;;;;;;;;;/h11-14H,3-10,15H2,1-2H3;1-2H3;1H2;9*1H
InChIKeyFYYACNWYPYUUHP-UHFFFAOYSA-N
MW482.79 g/mol
LogP7.95
Rot. Bonds10

About 1-decoxy-4-methylbenzene;hexadeca-2,4,6,8,10,12,14-heptayne;molecular hydrogen;hydrate

1-decoxy-4-methylbenzene;hexadeca-2,4,6,8,10,12,14-heptayne;molecular hydrogen;hydrate (PubChem CID 159488008) has the molecular formula C33H54O2 and a molecular weight of 482.79 g/mol. Its IUPAC name is 1-decoxy-4-methylbenzene;hexadeca-2,4,6,8,10,12,14-heptayne;molecular hydrogen;hydrate.

Molecular Properties

Compound Name1-decoxy-4-methylbenzene;hexadeca-2,4,6,8,10,12,14-heptayne;molecular hydrogen;hydrate
PubChem CID159488008
Molecular FormulaC33H54O2
Molecular Weight482.79 g/mol
Exact Mass482.41
IUPAC Name1-decoxy-4-methylbenzene;hexadeca-2,4,6,8,10,12,14-heptayne;molecular hydrogen;hydrate
SMILESCC#CC#CC#CC#CC#CC#CC#CC.CCCCCCCCCCOc1ccc(C)cc1.O.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C17H28O.C16H6.H2O.9H2/c1-3-4-5-6-7-8-9-10-15-18-17-13-11-16(2)12-14-17;1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;;;;;;;;;;/h11-14H,3-10,15H2,1-2H3;1-2H3;1H2;9*1H
InChIKeyFYYACNWYPYUUHP-UHFFFAOYSA-N
XLogP7.95
TPSA40.73 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.79
LogP ≤ 57.95
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-decoxy-4-[4-(4-methylphenyl)buta-1,3-diynyl]benzene
CID 10429384
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
(4-hexadecoxyphenyl)-(4-methylphenyl)diazene
CID 102454987
1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 163706306
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1,4-dipentoxybenzene
CID 18314717
1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene
CID 15184823
4-decoxybenzonitrile
CID 19021371
5-decoxy-1,2,3-trimethylbenzene;1-methyl-4-prop-1-ynylbenzene
CID 162161210
butyl-[6-(4-methylphenoxy)hexyl]azanium
CID 2248796

Frequently Asked Questions

What is the IUPAC name of 1-decoxy-4-methylbenzene;hexadeca-2,4,6,8,10,12,14-heptayne;molecular hydrogen;hydrate?
The IUPAC name of 1-decoxy-4-methylbenzene;hexadeca-2,4,6,8,10,12,14-heptayne;molecular hydrogen;hydrate (CID 159488008) is 1-decoxy-4-methylbenzene;hexadeca-2,4,6,8,10,12,14-heptayne;molecular hydrogen;hydrate.
What is the SMILES notation for 1-decoxy-4-methylbenzene;hexadeca-2,4,6,8,10,12,14-heptayne;molecular hydrogen;hydrate?
The canonical SMILES for 1-decoxy-4-methylbenzene;hexadeca-2,4,6,8,10,12,14-heptayne;molecular hydrogen;hydrate is CC#CC#CC#CC#CC#CC#CC#CC.CCCCCCCCCCOc1ccc(C)cc1.O.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 1-decoxy-4-methylbenzene;hexadeca-2,4,6,8,10,12,14-heptayne;molecular hydrogen;hydrate?
The InChIKey is FYYACNWYPYUUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O.C16H6.H2O.9H2/c1-3-4-5-6-7-8-9-10-15-18-17-13-11-16(2)12-14-17;1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;;;;;;;;;;/h11-14H,3-10,15H2,1-2H3;1-2H3;1H2;9*1H.
What are the key properties of 1-decoxy-4-methylbenzene;hexadeca-2,4,6,8,10,12,14-heptayne;molecular hydrogen;hydrate?
1-decoxy-4-methylbenzene;hexadeca-2,4,6,8,10,12,14-heptayne;molecular hydrogen;hydrate has a molecular weight of 482.79 g/mol, XLogP of 7.95, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decoxy-4-methylbenzene;hexadeca-2,4,6,8,10,12,14-heptayne;molecular hydrogen;hydrate is sourced from PubChem (CID 159488008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).