19-methylicos-1-yn-3-ol

C21H40O — CID 20847605

IUPAC19-methylicos-1-yn-3-ol
SMILESC#CC(O)CCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C21H40O/c1-4-21(22)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20(2)3/h1,20-22H,5-19H2,2-3H3
InChIKeySRHQHYAGPLADAU-UHFFFAOYSA-N
MW308.55 g/mol
LogP6.49
Rot. Bonds16

About 19-methylicos-1-yn-3-ol

19-methylicos-1-yn-3-ol (PubChem CID 20847605) has the molecular formula C21H40O and a molecular weight of 308.55 g/mol. Its IUPAC name is 19-methylicos-1-yn-3-ol.

Molecular Properties

Compound Name19-methylicos-1-yn-3-ol
PubChem CID20847605
Molecular FormulaC21H40O
Molecular Weight308.55 g/mol
Exact Mass308.31
IUPAC Name19-methylicos-1-yn-3-ol
SMILESC#CC(O)CCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C21H40O/c1-4-21(22)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20(2)3/h1,20-22H,5-19H2,2-3H3
InChIKeySRHQHYAGPLADAU-UHFFFAOYSA-N
XLogP6.49
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.55
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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(3R,6R)-octa-1,7-diyne-3,6-diol
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2,9-dimethyldecane;2,11-dimethyldodecane;2,8-dimethylnonane;2,7-dimethyloctane;2,10-dimethylundecane
CID 161261647
2,22-dimethyltricosane
CID 58100191
19-methylicos-4-en-1-yn-3-ol
CID 1660
12-methyltridec-1-yne
CID 10921423
(3R)-hex-1-yn-3-ol
CID 6999992
9-trimethylsilylnona-1,8-diyn-3-ol
CID 171642288
1-[ethyl-(2-ethynyl-12-methyltridecyl)amino]-12-methyltridecan-2-ol
CID 170571517
2-bromo-8-methylnonane
CID 83169222
pent-4-yne-1,3-diol
CID 46910264
CID 164942891
CID 164942891

Frequently Asked Questions

What is the IUPAC name of 19-methylicos-1-yn-3-ol?
The IUPAC name of 19-methylicos-1-yn-3-ol (CID 20847605) is 19-methylicos-1-yn-3-ol.
What is the SMILES notation for 19-methylicos-1-yn-3-ol?
The canonical SMILES for 19-methylicos-1-yn-3-ol is C#CC(O)CCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of 19-methylicos-1-yn-3-ol?
The InChIKey is SRHQHYAGPLADAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O/c1-4-21(22)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20(2)3/h1,20-22H,5-19H2,2-3H3.
What are the key properties of 19-methylicos-1-yn-3-ol?
19-methylicos-1-yn-3-ol has a molecular weight of 308.55 g/mol, XLogP of 6.49, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 19-methylicos-1-yn-3-ol is sourced from PubChem (CID 20847605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).