(5E)-4-[(1E)-buta-1,3-dienyl]octa-5,7-dien-1-ol

C12H18O — CID 102150887

IUPAC(5E)-4-[(1E)-buta-1,3-dienyl]octa-5,7-dien-1-ol
SMILESC=C/C=C/C(/C=C/C=C)CCCO
InChIInChI=1S/C12H18O/c1-3-5-8-12(9-6-4-2)10-7-11-13/h3-6,8-9,12-13H,1-2,7,10-11H2/b8-5+,9-6+
InChIKeyNYENSHDBYKSHFQ-XVYDYJIPSA-N
MW178.27 g/mol
LogP2.86
Rot. Bonds7

About (5E)-4-[(1E)-buta-1,3-dienyl]octa-5,7-dien-1-ol

(5E)-4-[(1E)-buta-1,3-dienyl]octa-5,7-dien-1-ol (PubChem CID 102150887) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is (5E)-4-[(1E)-buta-1,3-dienyl]octa-5,7-dien-1-ol.

Molecular Properties

Compound Name(5E)-4-[(1E)-buta-1,3-dienyl]octa-5,7-dien-1-ol
PubChem CID102150887
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name(5E)-4-[(1E)-buta-1,3-dienyl]octa-5,7-dien-1-ol
SMILESC=C/C=C/C(/C=C/C=C)CCCO
InChIInChI=1S/C12H18O/c1-3-5-8-12(9-6-4-2)10-7-11-13/h3-6,8-9,12-13H,1-2,7,10-11H2/b8-5+,9-6+
InChIKeyNYENSHDBYKSHFQ-XVYDYJIPSA-N
XLogP2.86
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

heptadeca-14,16-dien-1-ol
CID 163204876
deca-7,9-dien-1-ol
CID 54432323
pentadeca-12,14-dien-1-ol
CID 163204807
(14E)-heptadeca-14,16-dien-1-ol
CID 163204911
5,6-dibromohexa-1,3-diene
CID 90770193
4-chlorohept-6-en-1-ol
CID 89276992
tetradeca-9,11,13-trien-1-ol
CID 71341852
(6Z)-5-methylidenenona-6,8-dien-1-ol
CID 142368056
5-methylnona-1,3-diene
CID 90893682
buta-1,3-diene;bis(ethane-1,2-diol)
CID 87919637
hept-6-ene-1,5-diol
CID 13479548
(4Z,5Z)-4-ethylideneocta-5,7-dien-1-ol
CID 89317251

Frequently Asked Questions

What is the IUPAC name of (5E)-4-[(1E)-buta-1,3-dienyl]octa-5,7-dien-1-ol?
The IUPAC name of (5E)-4-[(1E)-buta-1,3-dienyl]octa-5,7-dien-1-ol (CID 102150887) is (5E)-4-[(1E)-buta-1,3-dienyl]octa-5,7-dien-1-ol.
What is the SMILES notation for (5E)-4-[(1E)-buta-1,3-dienyl]octa-5,7-dien-1-ol?
The canonical SMILES for (5E)-4-[(1E)-buta-1,3-dienyl]octa-5,7-dien-1-ol is C=C/C=C/C(/C=C/C=C)CCCO.
What is the InChIKey of (5E)-4-[(1E)-buta-1,3-dienyl]octa-5,7-dien-1-ol?
The InChIKey is NYENSHDBYKSHFQ-XVYDYJIPSA-N. The full InChI is InChI=1S/C12H18O/c1-3-5-8-12(9-6-4-2)10-7-11-13/h3-6,8-9,12-13H,1-2,7,10-11H2/b8-5+,9-6+.
What are the key properties of (5E)-4-[(1E)-buta-1,3-dienyl]octa-5,7-dien-1-ol?
(5E)-4-[(1E)-buta-1,3-dienyl]octa-5,7-dien-1-ol has a molecular weight of 178.27 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-4-[(1E)-buta-1,3-dienyl]octa-5,7-dien-1-ol is sourced from PubChem (CID 102150887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).