3-methoxy-2,4-dimethylhept-5-yn-1-ol

C10H18O2 — CID 74323439

IUPAC3-methoxy-2,4-dimethylhept-5-yn-1-ol
SMILESCC#CC(C)C(OC)C(C)CO
InChIInChI=1S/C10H18O2/c1-5-6-8(2)10(12-4)9(3)7-11/h8-11H,7H2,1-4H3
InChIKeyHKKOHWQRWCWPPL-UHFFFAOYSA-N
MW170.25 g/mol
LogP1.29
Rot. Bonds4

About 3-methoxy-2,4-dimethylhept-5-yn-1-ol

3-methoxy-2,4-dimethylhept-5-yn-1-ol (PubChem CID 74323439) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 3-methoxy-2,4-dimethylhept-5-yn-1-ol.

Molecular Properties

Compound Name3-methoxy-2,4-dimethylhept-5-yn-1-ol
PubChem CID74323439
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name3-methoxy-2,4-dimethylhept-5-yn-1-ol
SMILESCC#CC(C)C(OC)C(C)CO
InChIInChI=1S/C10H18O2/c1-5-6-8(2)10(12-4)9(3)7-11/h8-11H,7H2,1-4H3
InChIKeyHKKOHWQRWCWPPL-UHFFFAOYSA-N
XLogP1.29
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4S)-3-methoxy-2,4-dimethylhept-5-yn-1-ol
CID 134974746
(2R,3S,4S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylhept-5-yn-1-ol
CID 102590404
(2S,3R,4S)-3-methoxy-2,4,6-trimethylhept-5-en-1-ol
CID 59678397
2-methylpent-3-yn-1-ol
CID 21426352
4,5,6-trimethyloct-2-yne
CID 22223926
(2R,3R,4R,5R)-4-methoxyhexane-1,2,3,5,6-pentol
CID 22214433
(2R,4S)-2,4-dimethyl-3-sulfanyloxypentane-1,5-diol
CID 89077012
(2S,4S,5R,6S)-4,5-dimethoxy-2,6-dimethylnon-7-ynal
CID 24881622
3,5-dimethoxy-2,4-dimethylnona-6,8-dien-1-ol
CID 123228033
(2R,3S,4R)-2,4,5-trihydroxy-3-methoxypentanal
CID 21126151
(2R,3S)-2-methyl-4-phosphanyloxybutane-1,3-diol
CID 89333114
2,3,4-trimethoxyhexane-1,5-diol
CID 71440340

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2,4-dimethylhept-5-yn-1-ol?
The IUPAC name of 3-methoxy-2,4-dimethylhept-5-yn-1-ol (CID 74323439) is 3-methoxy-2,4-dimethylhept-5-yn-1-ol.
What is the SMILES notation for 3-methoxy-2,4-dimethylhept-5-yn-1-ol?
The canonical SMILES for 3-methoxy-2,4-dimethylhept-5-yn-1-ol is CC#CC(C)C(OC)C(C)CO.
What is the InChIKey of 3-methoxy-2,4-dimethylhept-5-yn-1-ol?
The InChIKey is HKKOHWQRWCWPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-5-6-8(2)10(12-4)9(3)7-11/h8-11H,7H2,1-4H3.
What are the key properties of 3-methoxy-2,4-dimethylhept-5-yn-1-ol?
3-methoxy-2,4-dimethylhept-5-yn-1-ol has a molecular weight of 170.25 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2,4-dimethylhept-5-yn-1-ol is sourced from PubChem (CID 74323439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).