(213C)octa-2,6-diene-1,8-diol

C8H14O2 — CID 57064560

IUPAC(213C)octa-2,6-diene-1,8-diol
SMILESOCC=CCCC=[13CH]CO
InChIInChI=1S/C8H14O2/c9-7-5-3-1-2-4-6-8-10/h3-6,9-10H,1-2,7-8H2/i5+1
InChIKeyROGXKDQQAVRTSA-HOSYLAQJSA-N
MW143.19 g/mol
LogP0.86
Rot. Bonds5

About (213C)octa-2,6-diene-1,8-diol

(213C)octa-2,6-diene-1,8-diol (PubChem CID 57064560) has the molecular formula C8H14O2 and a molecular weight of 143.19 g/mol. Its IUPAC name is (213C)octa-2,6-diene-1,8-diol.

Molecular Properties

Compound Name(213C)octa-2,6-diene-1,8-diol
PubChem CID57064560
Molecular FormulaC8H14O2
Molecular Weight143.19 g/mol
Exact Mass143.10
IUPAC Name(213C)octa-2,6-diene-1,8-diol
SMILESOCC=CCCC=[13CH]CO
InChIInChI=1S/C8H14O2/c9-7-5-3-1-2-4-6-8-10/h3-6,9-10H,1-2,7-8H2/i5+1
InChIKeyROGXKDQQAVRTSA-HOSYLAQJSA-N
XLogP0.86
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E,6E,10E,14E)-hexadeca-2,6,10,14-tetraen-1-ol
CID 21397771
CID 175978360
CID 175978360
(E)-hex-2-en-1-ol;hydrochloride
CID 141009996
(2E,6E,10E)-tricosa-2,6,10-trien-1-ol
CID 11461788
formic acid;(2E,6Z)-nona-2,6-dien-1-ol
CID 170840037
2-methylocta-2,6-diene-1,8-diol
CID 57284516
hex-2-ene-1,6-diol;hex-3-ene-1,6-diol
CID 173026938
(2E,5E)-nona-2,5-dien-1-ol
CID 12773963
7-bromohept-2-en-1-ol
CID 85361103
(2E)-6-methylhepta-2,6-dien-1-ol
CID 11105375
octadeca-2,13-dien-1-ol
CID 543270
(2E,13Z)-octadeca-2,13-dien-1-ol
CID 5283306

Frequently Asked Questions

What is the IUPAC name of (213C)octa-2,6-diene-1,8-diol?
The IUPAC name of (213C)octa-2,6-diene-1,8-diol (CID 57064560) is (213C)octa-2,6-diene-1,8-diol.
What is the SMILES notation for (213C)octa-2,6-diene-1,8-diol?
The canonical SMILES for (213C)octa-2,6-diene-1,8-diol is OCC=CCCC=[13CH]CO.
What is the InChIKey of (213C)octa-2,6-diene-1,8-diol?
The InChIKey is ROGXKDQQAVRTSA-HOSYLAQJSA-N. The full InChI is InChI=1S/C8H14O2/c9-7-5-3-1-2-4-6-8-10/h3-6,9-10H,1-2,7-8H2/i5+1.
What are the key properties of (213C)octa-2,6-diene-1,8-diol?
(213C)octa-2,6-diene-1,8-diol has a molecular weight of 143.19 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (213C)octa-2,6-diene-1,8-diol is sourced from PubChem (CID 57064560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).