(3S)-3,4-dimethyl-1-propoxyhexan-1-ol

C11H24O2 — CID 88960137

IUPAC(3S)-3,4-dimethyl-1-propoxyhexan-1-ol
SMILESCCCOC(O)C[C@H](C)C(C)CC
InChIInChI=1S/C11H24O2/c1-5-7-13-11(12)8-10(4)9(3)6-2/h9-12H,5-8H2,1-4H3/t9?,10-,11?/m0/s1
InChIKeySCTXLVCFCJNWPW-YVNMAJEFSA-N
MW188.31 g/mol
LogP2.80
Rot. Bonds7

About (3S)-3,4-dimethyl-1-propoxyhexan-1-ol

(3S)-3,4-dimethyl-1-propoxyhexan-1-ol (PubChem CID 88960137) has the molecular formula C11H24O2 and a molecular weight of 188.31 g/mol. Its IUPAC name is (3S)-3,4-dimethyl-1-propoxyhexan-1-ol.

Molecular Properties

Compound Name(3S)-3,4-dimethyl-1-propoxyhexan-1-ol
PubChem CID88960137
Molecular FormulaC11H24O2
Molecular Weight188.31 g/mol
Exact Mass188.18
IUPAC Name(3S)-3,4-dimethyl-1-propoxyhexan-1-ol
SMILESCCCOC(O)C[C@H](C)C(C)CC
InChIInChI=1S/C11H24O2/c1-5-7-13-11(12)8-10(4)9(3)6-2/h9-12H,5-8H2,1-4H3/t9?,10-,11?/m0/s1
InChIKeySCTXLVCFCJNWPW-YVNMAJEFSA-N
XLogP2.80
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-propoxypropan-1-ol;hydrate
CID 174406445
dimethyltin;1-propoxypropan-1-ol
CID 174652896
magnesium;hydride;1-propoxyethanol
CID 174529104
1-butoxyethanol;1-butoxypropan-1-ol
CID 161420365
(2R,3R)-2,3-dipropoxybutane
CID 118445331
1-(1-propoxyethylamino)propan-1-ol
CID 174540244
4,5-dimethyl-6-propoxyheptane-1,2-diol
CID 174670129
2-(tert-butylamino)-1-propoxyethanol
CID 135283459
(3R,4R)-3,4-dimethylhexane;methane
CID 159261482
alumane;2,4,5-trimethylheptane
CID 174508217
ethane;2,4,5-trimethylheptane
CID 142268679
1-undecoxypropan-1-ol
CID 139971923

Frequently Asked Questions

What is the IUPAC name of (3S)-3,4-dimethyl-1-propoxyhexan-1-ol?
The IUPAC name of (3S)-3,4-dimethyl-1-propoxyhexan-1-ol (CID 88960137) is (3S)-3,4-dimethyl-1-propoxyhexan-1-ol.
What is the SMILES notation for (3S)-3,4-dimethyl-1-propoxyhexan-1-ol?
The canonical SMILES for (3S)-3,4-dimethyl-1-propoxyhexan-1-ol is CCCOC(O)C[C@H](C)C(C)CC.
What is the InChIKey of (3S)-3,4-dimethyl-1-propoxyhexan-1-ol?
The InChIKey is SCTXLVCFCJNWPW-YVNMAJEFSA-N. The full InChI is InChI=1S/C11H24O2/c1-5-7-13-11(12)8-10(4)9(3)6-2/h9-12H,5-8H2,1-4H3/t9?,10-,11?/m0/s1.
What are the key properties of (3S)-3,4-dimethyl-1-propoxyhexan-1-ol?
(3S)-3,4-dimethyl-1-propoxyhexan-1-ol has a molecular weight of 188.31 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,4-dimethyl-1-propoxyhexan-1-ol is sourced from PubChem (CID 88960137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).