(3R,4R)-2,4-dimethylhept-5-yn-3-ol

C9H16O — CID 10986317

IUPAC(3R,4R)-2,4-dimethylhept-5-yn-3-ol
SMILESCC#C[C@@H](C)[C@H](O)C(C)C
InChIInChI=1S/C9H16O/c1-5-6-8(4)9(10)7(2)3/h7-10H,1-4H3/t8-,9-/m1/s1
InChIKeyYHZXHOWLBXUXGS-RKDXNWHRSA-N
MW140.23 g/mol
LogP1.66
Rot. Bonds2

About (3R,4R)-2,4-dimethylhept-5-yn-3-ol

(3R,4R)-2,4-dimethylhept-5-yn-3-ol (PubChem CID 10986317) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is (3R,4R)-2,4-dimethylhept-5-yn-3-ol.

Molecular Properties

Compound Name(3R,4R)-2,4-dimethylhept-5-yn-3-ol
PubChem CID10986317
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name(3R,4R)-2,4-dimethylhept-5-yn-3-ol
SMILESCC#C[C@@H](C)[C@H](O)C(C)C
InChIInChI=1S/C9H16O/c1-5-6-8(4)9(10)7(2)3/h7-10H,1-4H3/t8-,9-/m1/s1
InChIKeyYHZXHOWLBXUXGS-RKDXNWHRSA-N
XLogP1.66
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-2,4-dimethylhept-5-yn-3-ol?
The IUPAC name of (3R,4R)-2,4-dimethylhept-5-yn-3-ol (CID 10986317) is (3R,4R)-2,4-dimethylhept-5-yn-3-ol.
What is the SMILES notation for (3R,4R)-2,4-dimethylhept-5-yn-3-ol?
The canonical SMILES for (3R,4R)-2,4-dimethylhept-5-yn-3-ol is CC#C[C@@H](C)[C@H](O)C(C)C.
What is the InChIKey of (3R,4R)-2,4-dimethylhept-5-yn-3-ol?
The InChIKey is YHZXHOWLBXUXGS-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H16O/c1-5-6-8(4)9(10)7(2)3/h7-10H,1-4H3/t8-,9-/m1/s1.
What are the key properties of (3R,4R)-2,4-dimethylhept-5-yn-3-ol?
(3R,4R)-2,4-dimethylhept-5-yn-3-ol has a molecular weight of 140.23 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-2,4-dimethylhept-5-yn-3-ol is sourced from PubChem (CID 10986317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).