(2R)-2-formylhept-6-ynoic acid

C8H10O3 — CID 137349198

IUPAC(2R)-2-formylhept-6-ynoic acid
SMILESC#CCCC[C@H](C=O)C(=O)O
InChIInChI=1S/C8H10O3/c1-2-3-4-5-7(6-9)8(10)11/h1,6-7H,3-5H2,(H,10,11)/t7-/m1/s1
InChIKeyXEBGKYCHRCIWRY-SSDOTTSWSA-N
MW154.17 g/mol
LogP0.69
Rot. Bonds5

About (2R)-2-formylhept-6-ynoic acid

(2R)-2-formylhept-6-ynoic acid (PubChem CID 137349198) has the molecular formula C8H10O3 and a molecular weight of 154.17 g/mol. Its IUPAC name is (2R)-2-formylhept-6-ynoic acid.

Molecular Properties

Compound Name(2R)-2-formylhept-6-ynoic acid
PubChem CID137349198
Molecular FormulaC8H10O3
Molecular Weight154.17 g/mol
Exact Mass154.06
IUPAC Name(2R)-2-formylhept-6-ynoic acid
SMILESC#CCCC[C@H](C=O)C(=O)O
InChIInChI=1S/C8H10O3/c1-2-3-4-5-7(6-9)8(10)11/h1,6-7H,3-5H2,(H,10,11)/t7-/m1/s1
InChIKeyXEBGKYCHRCIWRY-SSDOTTSWSA-N
XLogP0.69
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-3-hydroxy-2-methyloct-7-ynoic acid
CID 11789635
(2R)-2-aminooct-7-ynoic acid
CID 87403836
2-bromooctadec-17-ynoic acid
CID 102493434
2-phenylhept-6-ynoic acid
CID 81008410
2-formylbutanoic acid
CID 13470445
acetic acid;hept-6-yn-1-ol
CID 71329694
3-hydroxydec-9-ynoic acid
CID 87721697
(6S,7S)-dodeca-1,11-diyne-6,7-diamine
CID 166838571
(2S)-2-methylhex-5-ynal
CID 58067912
heptadec-16-ynoic acid
CID 5312626
(2S)-2-(but-3-ynylamino)propanoic acid
CID 83194577
2-ethenyl-6-methylheptanoic acid
CID 23167196

Frequently Asked Questions

What is the IUPAC name of (2R)-2-formylhept-6-ynoic acid?
The IUPAC name of (2R)-2-formylhept-6-ynoic acid (CID 137349198) is (2R)-2-formylhept-6-ynoic acid.
What is the SMILES notation for (2R)-2-formylhept-6-ynoic acid?
The canonical SMILES for (2R)-2-formylhept-6-ynoic acid is C#CCCC[C@H](C=O)C(=O)O.
What is the InChIKey of (2R)-2-formylhept-6-ynoic acid?
The InChIKey is XEBGKYCHRCIWRY-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H10O3/c1-2-3-4-5-7(6-9)8(10)11/h1,6-7H,3-5H2,(H,10,11)/t7-/m1/s1.
What are the key properties of (2R)-2-formylhept-6-ynoic acid?
(2R)-2-formylhept-6-ynoic acid has a molecular weight of 154.17 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-formylhept-6-ynoic acid is sourced from PubChem (CID 137349198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).