5-hydroxyhept-6-ynoate

C7H9O3- — CID 19074968

IUPAC5-hydroxyhept-6-ynoate
SMILESC#CC(O)CCCC(=O)[O-]
InChIInChI=1S/C7H10O3/c1-2-6(8)4-3-5-7(9)10/h1,6,8H,3-5H2,(H,9,10)/p-1
InChIKeyRWQMJHDIHSBEHT-UHFFFAOYSA-M
MW141.15 g/mol
LogP-1.10
Rot. Bonds4

About 5-hydroxyhept-6-ynoate

5-hydroxyhept-6-ynoate (PubChem CID 19074968) has the molecular formula C7H9O3- and a molecular weight of 141.15 g/mol. Its IUPAC name is 5-hydroxyhept-6-ynoate.

Molecular Properties

Compound Name5-hydroxyhept-6-ynoate
PubChem CID19074968
Molecular FormulaC7H9O3-
Molecular Weight141.15 g/mol
Exact Mass141.06
IUPAC Name5-hydroxyhept-6-ynoate
SMILESC#CC(O)CCCC(=O)[O-]
InChIInChI=1S/C7H10O3/c1-2-6(8)4-3-5-7(9)10/h1,6,8H,3-5H2,(H,9,10)/p-1
InChIKeyRWQMJHDIHSBEHT-UHFFFAOYSA-M
XLogP-1.10
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.15
LogP ≤ 5-1.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,7S)-nona-1,8-diyne-3,7-diol
CID 10534853
ethyl (5R)-5-hydroxyhept-6-ynoate
CID 14740271
(5R)-5-hydroxyhexanoate
CID 7131042
(3R,6R)-octa-1,7-diyne-3,6-diol
CID 100939656
sodium 5-methylhexanoate
CID 58914873
potassium 5-hydroxyheptanoate
CID 23698795
5-hydroxy-6-methylhept-6-enoate
CID 22417307
19-methylicos-1-yn-3-ol
CID 20847605
(2S)-2-aminohexanedioate
CID 5460399
magnesium hexanedioate
CID 24074
cadmium(2+);hexanedioate
CID 19376883
cadmium(2+);pentanedioate
CID 19376914

Frequently Asked Questions

What is the IUPAC name of 5-hydroxyhept-6-ynoate?
The IUPAC name of 5-hydroxyhept-6-ynoate (CID 19074968) is 5-hydroxyhept-6-ynoate.
What is the SMILES notation for 5-hydroxyhept-6-ynoate?
The canonical SMILES for 5-hydroxyhept-6-ynoate is C#CC(O)CCCC(=O)[O-].
What is the InChIKey of 5-hydroxyhept-6-ynoate?
The InChIKey is RWQMJHDIHSBEHT-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H10O3/c1-2-6(8)4-3-5-7(9)10/h1,6,8H,3-5H2,(H,9,10)/p-1.
What are the key properties of 5-hydroxyhept-6-ynoate?
5-hydroxyhept-6-ynoate has a molecular weight of 141.15 g/mol, XLogP of -1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxyhept-6-ynoate is sourced from PubChem (CID 19074968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).