(3Z,5E)-4-[(Z)-but-2-en-2-yl]hepta-1,3,5-triene-2,6-diol

C11H16O2 — CID 144980471

IUPAC(3Z,5E)-4-[(Z)-but-2-en-2-yl]hepta-1,3,5-triene-2,6-diol
SMILESC=C(O)/C=C(/C=C(\C)O)C(\C)=C/C
InChIInChI=1S/C11H16O2/c1-5-8(2)11(6-9(3)12)7-10(4)13/h5-7,12-13H,3H2,1-2,4H3/b8-5-,10-7+,11-6-
InChIKeyWFPDLBXAYIBLJZ-XAPDTVBCSA-N
MW180.25 g/mol
LogP3.41
Rot. Bonds3

About (3Z,5E)-4-[(Z)-but-2-en-2-yl]hepta-1,3,5-triene-2,6-diol

(3Z,5E)-4-[(Z)-but-2-en-2-yl]hepta-1,3,5-triene-2,6-diol (PubChem CID 144980471) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (3Z,5E)-4-[(Z)-but-2-en-2-yl]hepta-1,3,5-triene-2,6-diol.

Molecular Properties

Compound Name(3Z,5E)-4-[(Z)-but-2-en-2-yl]hepta-1,3,5-triene-2,6-diol
PubChem CID144980471
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(3Z,5E)-4-[(Z)-but-2-en-2-yl]hepta-1,3,5-triene-2,6-diol
SMILESC=C(O)/C=C(/C=C(\C)O)C(\C)=C/C
InChIInChI=1S/C11H16O2/c1-5-8(2)11(6-9(3)12)7-10(4)13/h5-7,12-13H,3H2,1-2,4H3/b8-5-,10-7+,11-6-
InChIKeyWFPDLBXAYIBLJZ-XAPDTVBCSA-N
XLogP3.41
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E)-penta-1,3-diene-2,4-diol
CID 21340298
(3Z,5Z)-4-methylhepta-1,3,5-triene-2,5-diol
CID 122535316
(3Z)-2-bromo-3-methylpenta-1,3-diene;ethene
CID 144646634
ethane;(3E)-3-ethenyl-5-hydroxyhexa-3,5-dien-2-one
CID 169155574
(3E,5E)-5-methyl-4-(2-methylprop-1-enyl)hepta-1,3,5-triene;2-methylprop-1-ene
CID 145084026
ethane;(3E)-5-methylhexa-1,3,5-triene-2,4-diol
CID 143687304
(3Z,5Z)-2-chloro-4,5-dimethylhepta-1,3,5-triene
CID 143318485
(2E,5Z)-5-methyl-4-methylidenehepta-2,5-dien-2-amine
CID 169247779
(3E,4E)-3-ethylidene-4-methylhexa-1,4-diene;N-ethylmethanimine
CID 170733911
2-ethylidene-3-methylpent-3-enal
CID 23381845
(2Z)-3-bromohexa-2,4-diene-2,5-diol
CID 174097321
(3Z,5E,6E)-5-ethylidene-6-methylocta-1,3,6-triene
CID 155717462

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-4-[(Z)-but-2-en-2-yl]hepta-1,3,5-triene-2,6-diol?
The IUPAC name of (3Z,5E)-4-[(Z)-but-2-en-2-yl]hepta-1,3,5-triene-2,6-diol (CID 144980471) is (3Z,5E)-4-[(Z)-but-2-en-2-yl]hepta-1,3,5-triene-2,6-diol.
What is the SMILES notation for (3Z,5E)-4-[(Z)-but-2-en-2-yl]hepta-1,3,5-triene-2,6-diol?
The canonical SMILES for (3Z,5E)-4-[(Z)-but-2-en-2-yl]hepta-1,3,5-triene-2,6-diol is C=C(O)/C=C(/C=C(\C)O)C(\C)=C/C.
What is the InChIKey of (3Z,5E)-4-[(Z)-but-2-en-2-yl]hepta-1,3,5-triene-2,6-diol?
The InChIKey is WFPDLBXAYIBLJZ-XAPDTVBCSA-N. The full InChI is InChI=1S/C11H16O2/c1-5-8(2)11(6-9(3)12)7-10(4)13/h5-7,12-13H,3H2,1-2,4H3/b8-5-,10-7+,11-6-.
What are the key properties of (3Z,5E)-4-[(Z)-but-2-en-2-yl]hepta-1,3,5-triene-2,6-diol?
(3Z,5E)-4-[(Z)-but-2-en-2-yl]hepta-1,3,5-triene-2,6-diol has a molecular weight of 180.25 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-4-[(Z)-but-2-en-2-yl]hepta-1,3,5-triene-2,6-diol is sourced from PubChem (CID 144980471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).