(4S,5R)-5-methyloct-7-yne-1,4-diol

C9H16O2 — CID 16756947

IUPAC(4S,5R)-5-methyloct-7-yne-1,4-diol
SMILESC#CC[C@@H](C)[C@@H](O)CCCO
InChIInChI=1S/C9H16O2/c1-3-5-8(2)9(11)6-4-7-10/h1,8-11H,4-7H2,2H3/t8-,9+/m1/s1
InChIKeyITCYMSHGRKLSLS-BDAKNGLRSA-N
MW156.23 g/mol
LogP0.78
Rot. Bonds5

About (4S,5R)-5-methyloct-7-yne-1,4-diol

(4S,5R)-5-methyloct-7-yne-1,4-diol (PubChem CID 16756947) has the molecular formula C9H16O2 and a molecular weight of 156.23 g/mol. Its IUPAC name is (4S,5R)-5-methyloct-7-yne-1,4-diol.

Molecular Properties

Compound Name(4S,5R)-5-methyloct-7-yne-1,4-diol
PubChem CID16756947
Molecular FormulaC9H16O2
Molecular Weight156.23 g/mol
Exact Mass156.12
IUPAC Name(4S,5R)-5-methyloct-7-yne-1,4-diol
SMILESC#CC[C@@H](C)[C@@H](O)CCCO
InChIInChI=1S/C9H16O2/c1-3-5-8(2)9(11)6-4-7-10/h1,8-11H,4-7H2,2H3/t8-,9+/m1/s1
InChIKeyITCYMSHGRKLSLS-BDAKNGLRSA-N
XLogP0.78
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.23
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hept-6-yne-1,4-diol
CID 106677963
(3S)-2-methylhex-5-yn-3-ol
CID 11789160
(4S,5S)-4-methylhexane-1,5-diol
CID 124511959
pent-4-yne-1,3-diol
CID 46910264
tridecane-1,4,5,13-tetrol
CID 57164237
hexane-1,2,3,6-tetrol
CID 5209802
5,6-dimethylhept-6-ene-1,4-diol
CID 22323961
7-methyloctane-1,6-diol
CID 54253773
9-methyldecane-1,8-diol
CID 107094660
(2S,3R)-3-hydroxy-2-methyloct-7-ynoic acid
CID 11789635
ethane;(2S)-2-methylheptane-1,3,7-triol;prop-1-ene
CID 142161080
5,5-bis(sulfanyl)pentane-1,4-diol
CID 89422392

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-methyloct-7-yne-1,4-diol?
The IUPAC name of (4S,5R)-5-methyloct-7-yne-1,4-diol (CID 16756947) is (4S,5R)-5-methyloct-7-yne-1,4-diol.
What is the SMILES notation for (4S,5R)-5-methyloct-7-yne-1,4-diol?
The canonical SMILES for (4S,5R)-5-methyloct-7-yne-1,4-diol is C#CC[C@@H](C)[C@@H](O)CCCO.
What is the InChIKey of (4S,5R)-5-methyloct-7-yne-1,4-diol?
The InChIKey is ITCYMSHGRKLSLS-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H16O2/c1-3-5-8(2)9(11)6-4-7-10/h1,8-11H,4-7H2,2H3/t8-,9+/m1/s1.
What are the key properties of (4S,5R)-5-methyloct-7-yne-1,4-diol?
(4S,5R)-5-methyloct-7-yne-1,4-diol has a molecular weight of 156.23 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-methyloct-7-yne-1,4-diol is sourced from PubChem (CID 16756947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).