2-buta-1,3-dien-2-yl-1,4-dioctoxybenzene

C26H42O2 — CID 102447513

IUPAC2-buta-1,3-dien-2-yl-1,4-dioctoxybenzene
SMILESC=CC(=C)c1cc(OCCCCCCCC)ccc1OCCCCCCCC
InChIInChI=1S/C26H42O2/c1-5-8-10-12-14-16-20-27-24-18-19-26(25(22-24)23(4)7-3)28-21-17-15-13-11-9-6-2/h7,18-19,22H,3-6,8-17,20-21H2,1-2H3
InChIKeyASAFUPNUXCLCJC-UHFFFAOYSA-N
MW386.62 g/mol
LogP8.36
Rot. Bonds18

About 2-buta-1,3-dien-2-yl-1,4-dioctoxybenzene

2-buta-1,3-dien-2-yl-1,4-dioctoxybenzene (PubChem CID 102447513) has the molecular formula C26H42O2 and a molecular weight of 386.62 g/mol. Its IUPAC name is 2-buta-1,3-dien-2-yl-1,4-dioctoxybenzene.

Molecular Properties

Compound Name2-buta-1,3-dien-2-yl-1,4-dioctoxybenzene
PubChem CID102447513
Molecular FormulaC26H42O2
Molecular Weight386.62 g/mol
Exact Mass386.32
IUPAC Name2-buta-1,3-dien-2-yl-1,4-dioctoxybenzene
SMILESC=CC(=C)c1cc(OCCCCCCCC)ccc1OCCCCCCCC
InChIInChI=1S/C26H42O2/c1-5-8-10-12-14-16-20-27-24-18-19-26(25(22-24)23(4)7-3)28-21-17-15-13-11-9-6-2/h7,18-19,22H,3-6,8-17,20-21H2,1-2H3
InChIKeyASAFUPNUXCLCJC-UHFFFAOYSA-N
XLogP8.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.62
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-didecoxyphenyl)prop-2-enenitrile
CID 100936696
2,5-didodecoxybenzoic acid
CID 168826367
2-ethenyl-1,4-di(tetradecoxy)benzene
CID 102407771
(4-hexadecoxyphenyl) prop-2-enoate
CID 141237346
(4-hexoxyphenyl) prop-2-enoate
CID 71357716
2-but-3-enoxy-4-octoxybenzoic acid
CID 19426217
4-decoxy-2-hexoxybenzoic acid
CID 141156533
1,4-didecoxybenzene;1,4-didecoxy-2-iodobenzene
CID 161204847
[4-(4-undecoxyphenyl)phenyl] 4-octoxy-2-(4-prop-2-enoyloxybutoxy)benzoate
CID 102588273
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
[4-(4-octadecoxyphenyl)phenyl] prop-2-enoate
CID 122382243

Frequently Asked Questions

What is the IUPAC name of 2-buta-1,3-dien-2-yl-1,4-dioctoxybenzene?
The IUPAC name of 2-buta-1,3-dien-2-yl-1,4-dioctoxybenzene (CID 102447513) is 2-buta-1,3-dien-2-yl-1,4-dioctoxybenzene.
What is the SMILES notation for 2-buta-1,3-dien-2-yl-1,4-dioctoxybenzene?
The canonical SMILES for 2-buta-1,3-dien-2-yl-1,4-dioctoxybenzene is C=CC(=C)c1cc(OCCCCCCCC)ccc1OCCCCCCCC.
What is the InChIKey of 2-buta-1,3-dien-2-yl-1,4-dioctoxybenzene?
The InChIKey is ASAFUPNUXCLCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O2/c1-5-8-10-12-14-16-20-27-24-18-19-26(25(22-24)23(4)7-3)28-21-17-15-13-11-9-6-2/h7,18-19,22H,3-6,8-17,20-21H2,1-2H3.
What are the key properties of 2-buta-1,3-dien-2-yl-1,4-dioctoxybenzene?
2-buta-1,3-dien-2-yl-1,4-dioctoxybenzene has a molecular weight of 386.62 g/mol, XLogP of 8.36, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-buta-1,3-dien-2-yl-1,4-dioctoxybenzene is sourced from PubChem (CID 102447513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).