acetic acid;octa-1,6-dien-3-ol

C10H18O3 — CID 161210848

IUPACacetic acid;octa-1,6-dien-3-ol
SMILESC=CC(O)CCC=CC.CC(=O)O
InChIInChI=1S/C8H14O.C2H4O2/c1-3-5-6-7-8(9)4-2;1-2(3)4/h3-5,8-9H,2,6-7H2,1H3;1H3,(H,3,4)
InChIKeyUWFCOOMEEHQOSR-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.98
Rot. Bonds4

About acetic acid;octa-1,6-dien-3-ol

acetic acid;octa-1,6-dien-3-ol (PubChem CID 161210848) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is acetic acid;octa-1,6-dien-3-ol.

Molecular Properties

Compound Nameacetic acid;octa-1,6-dien-3-ol
PubChem CID161210848
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Nameacetic acid;octa-1,6-dien-3-ol
SMILESC=CC(O)CCC=CC.CC(=O)O
InChIInChI=1S/C8H14O.C2H4O2/c1-3-5-6-7-8(9)4-2;1-2(3)4/h3-5,8-9H,2,6-7H2,1H3;1H3,(H,3,4)
InChIKeyUWFCOOMEEHQOSR-UHFFFAOYSA-N
XLogP1.98
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

deca-1,6-dien-3-ol
CID 56622854
dodeca-6,11-diene-2,3,10-triol
CID 154299102
(3R,5Z,9R,10E)-dodeca-1,5,10-triene-3,9-diol
CID 15441076
acetic acid;(E)-hex-2-ene
CID 174958018
(E,2R)-2-methylhept-5-enoic acid
CID 100977914
(6E)-3-methylocta-1,6-diene
CID 14140905
acetic acid;hexa-1,4-diene
CID 174398643
2-aminohept-5-enoic acid
CID 54178727
acetic acid;2-methyldodeca-4,10-dien-3-ol
CID 173404041
(E,3R)-3-ethenylhept-5-enoic acid
CID 124566834
(2E,7R,8R,11E)-7,8-dihydroxytrideca-2,11-dien-6-one
CID 139586989
2-methyldeca-3,8-dien-5-ol
CID 154211936

Frequently Asked Questions

What is the IUPAC name of acetic acid;octa-1,6-dien-3-ol?
The IUPAC name of acetic acid;octa-1,6-dien-3-ol (CID 161210848) is acetic acid;octa-1,6-dien-3-ol.
What is the SMILES notation for acetic acid;octa-1,6-dien-3-ol?
The canonical SMILES for acetic acid;octa-1,6-dien-3-ol is C=CC(O)CCC=CC.CC(=O)O.
What is the InChIKey of acetic acid;octa-1,6-dien-3-ol?
The InChIKey is UWFCOOMEEHQOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O.C2H4O2/c1-3-5-6-7-8(9)4-2;1-2(3)4/h3-5,8-9H,2,6-7H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;octa-1,6-dien-3-ol?
acetic acid;octa-1,6-dien-3-ol has a molecular weight of 186.25 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;octa-1,6-dien-3-ol is sourced from PubChem (CID 161210848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).