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

C13H22O — CID 10607876

IUPAC(3S,4R)-3-methyldodec-1-en-5-yn-4-ol
SMILESC=C[C@H](C)[C@@H](O)C#CCCCCCC
InChIInChI=1S/C13H22O/c1-4-6-7-8-9-10-11-13(14)12(3)5-2/h5,12-14H,2,4,6-9H2,1,3H3/t12-,13-/m0/s1
InChIKeyNIOGLXRLIWVQDQ-STQMWFEESA-N
MW194.32 g/mol
LogP3.14
Rot. Bonds6

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

(3S,4R)-3-methyldodec-1-en-5-yn-4-ol (PubChem CID 10607876) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is (3S,4R)-3-methyldodec-1-en-5-yn-4-ol.

Molecular Properties

Compound Name(3S,4R)-3-methyldodec-1-en-5-yn-4-ol
PubChem CID10607876
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name(3S,4R)-3-methyldodec-1-en-5-yn-4-ol
SMILESC=C[C@H](C)[C@@H](O)C#CCCCCCC
InChIInChI=1S/C13H22O/c1-4-6-7-8-9-10-11-13(14)12(3)5-2/h5,12-14H,2,4,6-9H2,1,3H3/t12-,13-/m0/s1
InChIKeyNIOGLXRLIWVQDQ-STQMWFEESA-N
XLogP3.14
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.14
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

3,5-Dimethyl-1,6-heptadien-4-ol
CID 537207
6-Methylhept-1-en-4-ol
CID 11344031
(4S)-6-methylhept-1-en-4-ol
CID 12642480
(3S,4S)-3-methylhept-1-en-5-yn-4-ol
CID 10510853
(3S,4R)-4-methylhex-5-en-1-yn-3-ol
CID 10558581
(3R,4S)-2,4-dimethylhex-5-en-3-ol
CID 10606762
(3R,4R)-2,4-dimethylhex-5-en-3-ol
CID 10678255
(4R)-undec-1-en-5-yn-4-ol
CID 11159528
(3S,4S)-2,4-dimethylhex-5-en-3-ol
CID 11309518
2-Methyloct-7-en-4-yn-3-ol
CID 12602911
(3S,4R)-2,4-dimethylhex-5-en-3-ol
CID 12610642
(3R,4R)-3-methylhept-1-en-5-yn-4-ol
CID 13296357

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-methyldodec-1-en-5-yn-4-ol?
The IUPAC name of (3S,4R)-3-methyldodec-1-en-5-yn-4-ol (CID 10607876) is (3S,4R)-3-methyldodec-1-en-5-yn-4-ol.
What is the SMILES notation for (3S,4R)-3-methyldodec-1-en-5-yn-4-ol?
The canonical SMILES for (3S,4R)-3-methyldodec-1-en-5-yn-4-ol is C=C[C@H](C)[C@@H](O)C#CCCCCCC.
What is the InChIKey of (3S,4R)-3-methyldodec-1-en-5-yn-4-ol?
The InChIKey is NIOGLXRLIWVQDQ-STQMWFEESA-N. The full InChI is InChI=1S/C13H22O/c1-4-6-7-8-9-10-11-13(14)12(3)5-2/h5,12-14H,2,4,6-9H2,1,3H3/t12-,13-/m0/s1.
What are the key properties of (3S,4R)-3-methyldodec-1-en-5-yn-4-ol?
(3S,4R)-3-methyldodec-1-en-5-yn-4-ol has a molecular weight of 194.32 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-methyldodec-1-en-5-yn-4-ol is sourced from PubChem (CID 10607876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).