7-methyloct-4-ene-1,6-diol

C9H18O2 — CID 57100736

IUPAC7-methyloct-4-ene-1,6-diol
SMILESCC(C)C(O)C=CCCCO
InChIInChI=1S/C9H18O2/c1-8(2)9(11)6-4-3-5-7-10/h4,6,8-11H,3,5,7H2,1-2H3
InChIKeyFZYLIFHYHSPCQT-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.33
Rot. Bonds5

About 7-methyloct-4-ene-1,6-diol

7-methyloct-4-ene-1,6-diol (PubChem CID 57100736) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 7-methyloct-4-ene-1,6-diol.

Molecular Properties

Compound Name7-methyloct-4-ene-1,6-diol
PubChem CID57100736
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name7-methyloct-4-ene-1,6-diol
SMILESCC(C)C(O)C=CCCCO
InChIInChI=1S/C9H18O2/c1-8(2)9(11)6-4-3-5-7-10/h4,6,8-11H,3,5,7H2,1-2H3
InChIKeyFZYLIFHYHSPCQT-UHFFFAOYSA-N
XLogP1.33
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.33
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

(Z)-6-methylhept-4-en-1-ol
CID 13494537
acetic acid;2-methyldodeca-4,10-dien-3-ol
CID 173404041
(E)-dec-7-ene-1,3,9-triol
CID 162415267
(E,3R)-2-methylhept-4-en-3-ol
CID 59911150
2-methylhept-4-en-3-ol
CID 54499499
(Z,2S,3R)-non-4-ene-2,3-diol
CID 11321105
(Z)-hept-4-en-1-ol
CID 5367536
(E)-hex-3-ene-2,5-diol;octane-1,8-diol
CID 18968496
(E)-6-methylhept-4-en-1-ol;(E)-7-methyloct-5-enoic acid
CID 161345473
(Z,2R)-non-3-en-2-ol
CID 11040800
dec-3-ene-2,9-diol
CID 57127068
undec-3-en-2-ol
CID 174515693

Frequently Asked Questions

What is the IUPAC name of 7-methyloct-4-ene-1,6-diol?
The IUPAC name of 7-methyloct-4-ene-1,6-diol (CID 57100736) is 7-methyloct-4-ene-1,6-diol.
What is the SMILES notation for 7-methyloct-4-ene-1,6-diol?
The canonical SMILES for 7-methyloct-4-ene-1,6-diol is CC(C)C(O)C=CCCCO.
What is the InChIKey of 7-methyloct-4-ene-1,6-diol?
The InChIKey is FZYLIFHYHSPCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-8(2)9(11)6-4-3-5-7-10/h4,6,8-11H,3,5,7H2,1-2H3.
What are the key properties of 7-methyloct-4-ene-1,6-diol?
7-methyloct-4-ene-1,6-diol has a molecular weight of 158.24 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyloct-4-ene-1,6-diol is sourced from PubChem (CID 57100736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).