but-1-ene;ethane;(3E)-hexa-1,3-dien-3-ol

C16H36O — CID 143333385

IUPACbut-1-ene;ethane;(3E)-hexa-1,3-dien-3-ol
SMILESC=C/C(O)=C\CC.C=CCC.CC.CC.CC
InChIInChI=1S/C6H10O.C4H8.3C2H6/c1-3-5-6(7)4-2;1-3-4-2;3*1-2/h4-5,7H,2-3H2,1H3;3H,1,4H2,2H3;3*1-2H3/b6-5+;;;;
InChIKeyAXNRVPFLKJDYLT-WPYDVODASA-N
MW244.46 g/mol
LogP6.69
Rot. Bonds3

About but-1-ene;ethane;(3E)-hexa-1,3-dien-3-ol

but-1-ene;ethane;(3E)-hexa-1,3-dien-3-ol (PubChem CID 143333385) has the molecular formula C16H36O and a molecular weight of 244.46 g/mol. Its IUPAC name is but-1-ene;ethane;(3E)-hexa-1,3-dien-3-ol.

Molecular Properties

Compound Namebut-1-ene;ethane;(3E)-hexa-1,3-dien-3-ol
PubChem CID143333385
Molecular FormulaC16H36O
Molecular Weight244.46 g/mol
Exact Mass244.28
IUPAC Namebut-1-ene;ethane;(3E)-hexa-1,3-dien-3-ol
SMILESC=C/C(O)=C\CC.C=CCC.CC.CC.CC
InChIInChI=1S/C6H10O.C4H8.3C2H6/c1-3-5-6(7)4-2;1-3-4-2;3*1-2/h4-5,7H,2-3H2,1H3;3H,1,4H2,2H3;3*1-2H3/b6-5+;;;;
InChIKeyAXNRVPFLKJDYLT-WPYDVODASA-N
XLogP6.69
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500244.46
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3Z)-hepta-1,3-dien-3-ol
CID 102117961
bis(but-1-ene);tetrakis(2-methylpent-2-ene)
CID 158752842
(3E)-6-methylhepta-1,3-dien-3-ol
CID 89230926
but-1-ene;ethane;ethene;propane
CID 144521241
but-1-ene;ethene
CID 19017343
but-1-ene;dihydrofluoride
CID 175726295
acetic acid;but-1-ene
CID 88520349
but-1-ene;2,3-dimethylbut-2-ene
CID 144536519
ethane;(4E)-4-ethenylhepta-1,4-diene;prop-1-ene
CID 143290103
butane;bis(but-1-ene)
CID 160596310
but-1-ene;methanethiol
CID 174505705
1-prop-2-enoxybut-1-en-1-ol
CID 76598175

Frequently Asked Questions

What is the IUPAC name of but-1-ene;ethane;(3E)-hexa-1,3-dien-3-ol?
The IUPAC name of but-1-ene;ethane;(3E)-hexa-1,3-dien-3-ol (CID 143333385) is but-1-ene;ethane;(3E)-hexa-1,3-dien-3-ol.
What is the SMILES notation for but-1-ene;ethane;(3E)-hexa-1,3-dien-3-ol?
The canonical SMILES for but-1-ene;ethane;(3E)-hexa-1,3-dien-3-ol is C=C/C(O)=C\CC.C=CCC.CC.CC.CC.
What is the InChIKey of but-1-ene;ethane;(3E)-hexa-1,3-dien-3-ol?
The InChIKey is AXNRVPFLKJDYLT-WPYDVODASA-N. The full InChI is InChI=1S/C6H10O.C4H8.3C2H6/c1-3-5-6(7)4-2;1-3-4-2;3*1-2/h4-5,7H,2-3H2,1H3;3H,1,4H2,2H3;3*1-2H3/b6-5+;;;;.
What are the key properties of but-1-ene;ethane;(3E)-hexa-1,3-dien-3-ol?
but-1-ene;ethane;(3E)-hexa-1,3-dien-3-ol has a molecular weight of 244.46 g/mol, XLogP of 6.69, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;ethane;(3E)-hexa-1,3-dien-3-ol is sourced from PubChem (CID 143333385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).