(3R,4R)-3-methylundec-1-en-5-yn-4-ol

C12H20O — CID 134866976

IUPAC(3R,4R)-3-methylundec-1-en-5-yn-4-ol
SMILESC=C[C@@H](C)[C@@H](O)C#CCCCCC
InChIInChI=1S/C12H20O/c1-4-6-7-8-9-10-12(13)11(3)5-2/h5,11-13H,2,4,6-8H2,1,3H3/t11-,12+/m1/s1
InChIKeyBHWJDLGWLSHTNH-NEPJUHHUSA-N
MW180.29 g/mol
LogP2.75
Rot. Bonds5

About (3R,4R)-3-methylundec-1-en-5-yn-4-ol

(3R,4R)-3-methylundec-1-en-5-yn-4-ol (PubChem CID 134866976) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (3R,4R)-3-methylundec-1-en-5-yn-4-ol.

Molecular Properties

Compound Name(3R,4R)-3-methylundec-1-en-5-yn-4-ol
PubChem CID134866976
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(3R,4R)-3-methylundec-1-en-5-yn-4-ol
SMILESC=C[C@@H](C)[C@@H](O)C#CCCCCC
InChIInChI=1S/C12H20O/c1-4-6-7-8-9-10-12(13)11(3)5-2/h5,11-13H,2,4,6-8H2,1,3H3/t11-,12+/m1/s1
InChIKeyBHWJDLGWLSHTNH-NEPJUHHUSA-N
XLogP2.75
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-Methyl-1-hepten-4-ol
CID 145341
3,5-Dimethyl-1,6-heptadien-4-ol
CID 537207
(3R,4S,5R)-3,5-dimethylhept-1-en-4-ol
CID 12703995
(4R,5S)-5-methylhept-1-en-4-ol
CID 14396925
2-Methyl-6-hepten-3-ol
CID 144868
(4s,2e)-5-Methylhepten-4-ol
CID 14396924
6-Methylhept-1-en-4-ol
CID 11344031
5-Ethylhept-1-en-4-ol
CID 12508208
(4S)-6-methylhept-1-en-4-ol
CID 12642480
(3S,4S,5S)-3,5-dimethylhept-1-en-4-ol
CID 12703991
(3S,4R,5R)-3,5-dimethylhept-1-en-4-ol
CID 12703996
(3R,4S,5S)-3,5-dimethylhept-1-en-4-ol
CID 12703998

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-methylundec-1-en-5-yn-4-ol?
The IUPAC name of (3R,4R)-3-methylundec-1-en-5-yn-4-ol (CID 134866976) is (3R,4R)-3-methylundec-1-en-5-yn-4-ol.
What is the SMILES notation for (3R,4R)-3-methylundec-1-en-5-yn-4-ol?
The canonical SMILES for (3R,4R)-3-methylundec-1-en-5-yn-4-ol is C=C[C@@H](C)[C@@H](O)C#CCCCCC.
What is the InChIKey of (3R,4R)-3-methylundec-1-en-5-yn-4-ol?
The InChIKey is BHWJDLGWLSHTNH-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H20O/c1-4-6-7-8-9-10-12(13)11(3)5-2/h5,11-13H,2,4,6-8H2,1,3H3/t11-,12+/m1/s1.
What are the key properties of (3R,4R)-3-methylundec-1-en-5-yn-4-ol?
(3R,4R)-3-methylundec-1-en-5-yn-4-ol has a molecular weight of 180.29 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-methylundec-1-en-5-yn-4-ol is sourced from PubChem (CID 134866976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).