(3S,7S)-nona-1,8-diyne-3,7-diol

C9H12O2 — CID 10534853

IUPAC(3S,7S)-nona-1,8-diyne-3,7-diol
SMILESC#C[C@@H](O)CCC[C@H](O)C#C
InChIInChI=1S/C9H12O2/c1-3-8(10)6-5-7-9(11)4-2/h1-2,8-11H,5-7H2/t8-,9-/m1/s1
InChIKeyPRYHNTHBEFNRGP-RKDXNWHRSA-N
MW152.19 g/mol
LogP0.14
Rot. Bonds4

About (3S,7S)-nona-1,8-diyne-3,7-diol

(3S,7S)-nona-1,8-diyne-3,7-diol (PubChem CID 10534853) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (3S,7S)-nona-1,8-diyne-3,7-diol.

Molecular Properties

Compound Name(3S,7S)-nona-1,8-diyne-3,7-diol
PubChem CID10534853
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(3S,7S)-nona-1,8-diyne-3,7-diol
SMILESC#C[C@@H](O)CCC[C@H](O)C#C
InChIInChI=1S/C9H12O2/c1-3-8(10)6-5-7-9(11)4-2/h1-2,8-11H,5-7H2/t8-,9-/m1/s1
InChIKeyPRYHNTHBEFNRGP-RKDXNWHRSA-N
XLogP0.14
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 50.14
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

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CID 6999992
9-trimethylsilylnona-1,8-diyn-3-ol
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ethyl (5R)-5-hydroxyhept-6-ynoate
CID 14740271
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CID 102270556
5-propoxypent-1-yn-3-ol
CID 105106146
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Frequently Asked Questions

What is the IUPAC name of (3S,7S)-nona-1,8-diyne-3,7-diol?
The IUPAC name of (3S,7S)-nona-1,8-diyne-3,7-diol (CID 10534853) is (3S,7S)-nona-1,8-diyne-3,7-diol.
What is the SMILES notation for (3S,7S)-nona-1,8-diyne-3,7-diol?
The canonical SMILES for (3S,7S)-nona-1,8-diyne-3,7-diol is C#C[C@@H](O)CCC[C@H](O)C#C.
What is the InChIKey of (3S,7S)-nona-1,8-diyne-3,7-diol?
The InChIKey is PRYHNTHBEFNRGP-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H12O2/c1-3-8(10)6-5-7-9(11)4-2/h1-2,8-11H,5-7H2/t8-,9-/m1/s1.
What are the key properties of (3S,7S)-nona-1,8-diyne-3,7-diol?
(3S,7S)-nona-1,8-diyne-3,7-diol has a molecular weight of 152.19 g/mol, XLogP of 0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S)-nona-1,8-diyne-3,7-diol is sourced from PubChem (CID 10534853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).