7-methyloct-2-ene-1,5-diol;oct-1-ene-1,6-diol;oct-2-ene-1,6-diol

C25H50O6 — CID 173320437

IUPAC7-methyloct-2-ene-1,5-diol;oct-1-ene-1,6-diol;oct-2-ene-1,6-diol
SMILESCC(C)CC(O)CC=CCO.CCC(O)CCC=CCO.CCC(O)CCCC=CO
InChIInChI=1S/C9H18O2.2C8H16O2/c1-8(2)7-9(11)5-3-4-6-10;2*1-2-8(10)6-4-3-5-7-9/h3-4,8-11H,5-7H2,1-2H3;5,7-10H,2-4,6H2,1H3;3,5,8-10H,2,4,6-7H2,1H3
InChIKeySADHFJWJXNCILY-UHFFFAOYSA-N
MW446.67 g/mol
LogP4.42
Rot. Bonds15

About 7-methyloct-2-ene-1,5-diol;oct-1-ene-1,6-diol;oct-2-ene-1,6-diol

7-methyloct-2-ene-1,5-diol;oct-1-ene-1,6-diol;oct-2-ene-1,6-diol (PubChem CID 173320437) has the molecular formula C25H50O6 and a molecular weight of 446.67 g/mol. Its IUPAC name is 7-methyloct-2-ene-1,5-diol;oct-1-ene-1,6-diol;oct-2-ene-1,6-diol.

Molecular Properties

Compound Name7-methyloct-2-ene-1,5-diol;oct-1-ene-1,6-diol;oct-2-ene-1,6-diol
PubChem CID173320437
Molecular FormulaC25H50O6
Molecular Weight446.67 g/mol
Exact Mass446.36
IUPAC Name7-methyloct-2-ene-1,5-diol;oct-1-ene-1,6-diol;oct-2-ene-1,6-diol
SMILESCC(C)CC(O)CC=CCO.CCC(O)CCC=CCO.CCC(O)CCCC=CO
InChIInChI=1S/C9H18O2.2C8H16O2/c1-8(2)7-9(11)5-3-4-6-10;2*1-2-8(10)6-4-3-5-7-9/h3-4,8-11H,5-7H2,1-2H3;5,7-10H,2-4,6H2,1H3;3,5,8-10H,2,4,6-7H2,1H3
InChIKeySADHFJWJXNCILY-UHFFFAOYSA-N
XLogP4.42
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.67
LogP ≤ 54.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-methyloct-2-ene-1,5-diol;oct-1-ene-1,6-diol;oct-2-ene-1,6-diol with MolForge

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Related Compounds

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CID 54560348
(7Z)-hexadeca-7,11-dien-5-ol
CID 87164825
(Z)-tridec-8-en-6-ol
CID 170849340
2-methylnon-7-en-4-ol
CID 71320713
7,9-dimethyldecan-3-ol
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(E)-2-methylnon-7-en-4-ol
CID 13244820
(Z)-pentadec-8-en-6-ol
CID 10398809
(E)-heptadec-7-en-5-ol
CID 122442571
(Z)-octadec-10-en-8-ol
CID 173051806
(E,10S)-henicos-7-en-10-ol
CID 14607531

Frequently Asked Questions

What is the IUPAC name of 7-methyloct-2-ene-1,5-diol;oct-1-ene-1,6-diol;oct-2-ene-1,6-diol?
The IUPAC name of 7-methyloct-2-ene-1,5-diol;oct-1-ene-1,6-diol;oct-2-ene-1,6-diol (CID 173320437) is 7-methyloct-2-ene-1,5-diol;oct-1-ene-1,6-diol;oct-2-ene-1,6-diol.
What is the SMILES notation for 7-methyloct-2-ene-1,5-diol;oct-1-ene-1,6-diol;oct-2-ene-1,6-diol?
The canonical SMILES for 7-methyloct-2-ene-1,5-diol;oct-1-ene-1,6-diol;oct-2-ene-1,6-diol is CC(C)CC(O)CC=CCO.CCC(O)CCC=CCO.CCC(O)CCCC=CO.
What is the InChIKey of 7-methyloct-2-ene-1,5-diol;oct-1-ene-1,6-diol;oct-2-ene-1,6-diol?
The InChIKey is SADHFJWJXNCILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2.2C8H16O2/c1-8(2)7-9(11)5-3-4-6-10;2*1-2-8(10)6-4-3-5-7-9/h3-4,8-11H,5-7H2,1-2H3;5,7-10H,2-4,6H2,1H3;3,5,8-10H,2,4,6-7H2,1H3.
What are the key properties of 7-methyloct-2-ene-1,5-diol;oct-1-ene-1,6-diol;oct-2-ene-1,6-diol?
7-methyloct-2-ene-1,5-diol;oct-1-ene-1,6-diol;oct-2-ene-1,6-diol has a molecular weight of 446.67 g/mol, XLogP of 4.42, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyloct-2-ene-1,5-diol;oct-1-ene-1,6-diol;oct-2-ene-1,6-diol is sourced from PubChem (CID 173320437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).