2-ethyl-5-methylheptane-1,1-diol

C10H22O2 — CID 141178551

IUPAC2-ethyl-5-methylheptane-1,1-diol
SMILESCCC(C)CCC(CC)C(O)O
InChIInChI=1S/C10H22O2/c1-4-8(3)6-7-9(5-2)10(11)12/h8-12H,4-7H2,1-3H3
InChIKeyIDRVPXOYXAKPOL-UHFFFAOYSA-N
MW174.28 g/mol
LogP2.15
Rot. Bonds6

About 2-ethyl-5-methylheptane-1,1-diol

2-ethyl-5-methylheptane-1,1-diol (PubChem CID 141178551) has the molecular formula C10H22O2 and a molecular weight of 174.28 g/mol. Its IUPAC name is 2-ethyl-5-methylheptane-1,1-diol.

Molecular Properties

Compound Name2-ethyl-5-methylheptane-1,1-diol
PubChem CID141178551
Molecular FormulaC10H22O2
Molecular Weight174.28 g/mol
Exact Mass174.16
IUPAC Name2-ethyl-5-methylheptane-1,1-diol
SMILESCCC(C)CCC(CC)C(O)O
InChIInChI=1S/C10H22O2/c1-4-8(3)6-7-9(5-2)10(11)12/h8-12H,4-7H2,1-3H3
InChIKeyIDRVPXOYXAKPOL-UHFFFAOYSA-N
XLogP2.15
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.28
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-ethyl-5-methylheptane-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

4-ethyl-7-methylnonane-2,3-diol
CID 87743447
2-ethylheptane-1,1-diol
CID 54525502
7-ethyl-3,6-dimethyldecane
CID 57491785
1-amino-5-methylheptan-2-ol
CID 54546021
2-ethyltetradecane-1,1-diol
CID 123855382
1-amino-2,5-dimethylheptan-1-ol
CID 123488393
ethane;3,6,7,10-tetramethyldodecane
CID 143901344
(3R,6R)-3,6-dimethylnonane
CID 170848352
2,5-dimethylheptane;propane
CID 145235091
(7S)-2,2,7-trimethylnonan-4-ol
CID 168764974
3-hydroxy-6-methyloctan-2-one
CID 87292065
(3R,7R)-3,7-dimethylnonane
CID 42626759

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-methylheptane-1,1-diol?
The IUPAC name of 2-ethyl-5-methylheptane-1,1-diol (CID 141178551) is 2-ethyl-5-methylheptane-1,1-diol.
What is the SMILES notation for 2-ethyl-5-methylheptane-1,1-diol?
The canonical SMILES for 2-ethyl-5-methylheptane-1,1-diol is CCC(C)CCC(CC)C(O)O.
What is the InChIKey of 2-ethyl-5-methylheptane-1,1-diol?
The InChIKey is IDRVPXOYXAKPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O2/c1-4-8(3)6-7-9(5-2)10(11)12/h8-12H,4-7H2,1-3H3.
What are the key properties of 2-ethyl-5-methylheptane-1,1-diol?
2-ethyl-5-methylheptane-1,1-diol has a molecular weight of 174.28 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-methylheptane-1,1-diol is sourced from PubChem (CID 141178551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).