heptane-1,1-diol;hexane-1,1-diol

C13H30O4 — CID 161393558

IUPACheptane-1,1-diol;hexane-1,1-diol
SMILESCCCCCC(O)O.CCCCCCC(O)O
InChIInChI=1S/C7H16O2.C6H14O2/c1-2-3-4-5-6-7(8)9;1-2-3-4-5-6(7)8/h7-9H,2-6H2,1H3;6-8H,2-5H2,1H3
InChIKeyVTHNHELDCMHJBK-UHFFFAOYSA-N
MW250.38 g/mol
LogP2.14
Rot. Bonds9

About heptane-1,1-diol;hexane-1,1-diol

heptane-1,1-diol;hexane-1,1-diol (PubChem CID 161393558) has the molecular formula C13H30O4 and a molecular weight of 250.38 g/mol. Its IUPAC name is heptane-1,1-diol;hexane-1,1-diol.

Molecular Properties

Compound Nameheptane-1,1-diol;hexane-1,1-diol
PubChem CID161393558
Molecular FormulaC13H30O4
Molecular Weight250.38 g/mol
Exact Mass250.21
IUPAC Nameheptane-1,1-diol;hexane-1,1-diol
SMILESCCCCCC(O)O.CCCCCCC(O)O
InChIInChI=1S/C7H16O2.C6H14O2/c1-2-3-4-5-6-7(8)9;1-2-3-4-5-6(7)8/h7-9H,2-6H2,1H3;6-8H,2-5H2,1H3
InChIKeyVTHNHELDCMHJBK-UHFFFAOYSA-N
XLogP2.14
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze heptane-1,1-diol;hexane-1,1-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

decane;dodecane-1,1-diol
CID 162011285
tetradecane-1,1-diol;tridecane-1,1-diol
CID 87487679
nonacosane-1,1-diol
CID 23066924
dodecane-1,1-diol;dihydrochloride
CID 87128887
CID 172691644
CID 172691644
methoxymethane;tridecane-1,1-diol
CID 18004105
bis(octane);octane-1,1-diol;titanium(3+)
CID 87212095
5-sulfanylhexadecane-1,1-diol
CID 57290183
CID 172720711
CID 172720711
hexane-1,1-diol carbonate
CID 22286932
4-decyltetradecane-1,1-diol
CID 171774122
octane-1,1,8,8-tetrol
CID 88519685

Frequently Asked Questions

What is the IUPAC name of heptane-1,1-diol;hexane-1,1-diol?
The IUPAC name of heptane-1,1-diol;hexane-1,1-diol (CID 161393558) is heptane-1,1-diol;hexane-1,1-diol.
What is the SMILES notation for heptane-1,1-diol;hexane-1,1-diol?
The canonical SMILES for heptane-1,1-diol;hexane-1,1-diol is CCCCCC(O)O.CCCCCCC(O)O.
What is the InChIKey of heptane-1,1-diol;hexane-1,1-diol?
The InChIKey is VTHNHELDCMHJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O2.C6H14O2/c1-2-3-4-5-6-7(8)9;1-2-3-4-5-6(7)8/h7-9H,2-6H2,1H3;6-8H,2-5H2,1H3.
What are the key properties of heptane-1,1-diol;hexane-1,1-diol?
heptane-1,1-diol;hexane-1,1-diol has a molecular weight of 250.38 g/mol, XLogP of 2.14, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptane-1,1-diol;hexane-1,1-diol is sourced from PubChem (CID 161393558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).