(3S,4R)-4-methyloct-1-en-6-yn-3-ol

C9H14O — CID 91492404

IUPAC(3S,4R)-4-methyloct-1-en-6-yn-3-ol
SMILESC=C[C@H](O)[C@H](C)CC#CC
InChIInChI=1S/C9H14O/c1-4-6-7-8(3)9(10)5-2/h5,8-10H,2,7H2,1,3H3/t8-,9+/m1/s1
InChIKeyNNNALNRQLHQKBN-BDAKNGLRSA-N
MW138.21 g/mol
LogP1.58
Rot. Bonds3

About (3S,4R)-4-methyloct-1-en-6-yn-3-ol

(3S,4R)-4-methyloct-1-en-6-yn-3-ol (PubChem CID 91492404) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is (3S,4R)-4-methyloct-1-en-6-yn-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-methyloct-1-en-6-yn-3-ol
PubChem CID91492404
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name(3S,4R)-4-methyloct-1-en-6-yn-3-ol
SMILESC=C[C@H](O)[C@H](C)CC#CC
InChIInChI=1S/C9H14O/c1-4-6-7-8(3)9(10)5-2/h5,8-10H,2,7H2,1,3H3/t8-,9+/m1/s1
InChIKeyNNNALNRQLHQKBN-BDAKNGLRSA-N
XLogP1.58
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-methyloct-1-en-6-yn-3-ol?
The IUPAC name of (3S,4R)-4-methyloct-1-en-6-yn-3-ol (CID 91492404) is (3S,4R)-4-methyloct-1-en-6-yn-3-ol.
What is the SMILES notation for (3S,4R)-4-methyloct-1-en-6-yn-3-ol?
The canonical SMILES for (3S,4R)-4-methyloct-1-en-6-yn-3-ol is C=C[C@H](O)[C@H](C)CC#CC.
What is the InChIKey of (3S,4R)-4-methyloct-1-en-6-yn-3-ol?
The InChIKey is NNNALNRQLHQKBN-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H14O/c1-4-6-7-8(3)9(10)5-2/h5,8-10H,2,7H2,1,3H3/t8-,9+/m1/s1.
What are the key properties of (3S,4R)-4-methyloct-1-en-6-yn-3-ol?
(3S,4R)-4-methyloct-1-en-6-yn-3-ol has a molecular weight of 138.21 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-methyloct-1-en-6-yn-3-ol is sourced from PubChem (CID 91492404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).