(E)-2-methylhept-2-en-6-ynoic acid

C8H10O2 — CID 12016978

IUPAC(E)-2-methylhept-2-en-6-ynoic acid
SMILESC#CCC/C=C(\C)C(=O)O
InChIInChI=1S/C8H10O2/c1-3-4-5-6-7(2)8(9)10/h1,6H,4-5H2,2H3,(H,9,10)/b7-6+
InChIKeyDWGBFFSKAJCARM-VOTSOKGWSA-N
MW138.17 g/mol
LogP1.43
Rot. Bonds3

About (E)-2-methylhept-2-en-6-ynoic acid

(E)-2-methylhept-2-en-6-ynoic acid (PubChem CID 12016978) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is (E)-2-methylhept-2-en-6-ynoic acid.

Molecular Properties

Compound Name(E)-2-methylhept-2-en-6-ynoic acid
PubChem CID12016978
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name(E)-2-methylhept-2-en-6-ynoic acid
SMILESC#CCC/C=C(\C)C(=O)O
InChIInChI=1S/C8H10O2/c1-3-4-5-6-7(2)8(9)10/h1,6H,4-5H2,2H3,(H,9,10)/b7-6+
InChIKeyDWGBFFSKAJCARM-VOTSOKGWSA-N
XLogP1.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-2-pentenoic acid
CID 5365909
2-Methyl-2-pentenoic acid, (2Z)-
CID 6436344
2-Methylpent-2-en-1-oic acid
CID 18458
2-Hexenoic acid, 2-methyl-
CID 5282650
(E)-2,6-Dimethyl-2,5-heptadienoic acid
CID 15885837
2,4-Dimethyl-2-pentenoic acid
CID 53422899
2,4-Dimethyl-2-pentenoic acid, (2E)-
CID 5362565
2-Ethylhex-2-enoic acid
CID 6435902
2-Methylhex-2-enoic acid
CID 120086
2,6-Dimethyl-2,6-octadiene-1,8-dioic acid
CID 6375438
2-methyl-2E-heptenoic acid
CID 5282651
2-Ethyl-3-propylacrylic acid
CID 62568

Frequently Asked Questions

What is the IUPAC name of (E)-2-methylhept-2-en-6-ynoic acid?
The IUPAC name of (E)-2-methylhept-2-en-6-ynoic acid (CID 12016978) is (E)-2-methylhept-2-en-6-ynoic acid.
What is the SMILES notation for (E)-2-methylhept-2-en-6-ynoic acid?
The canonical SMILES for (E)-2-methylhept-2-en-6-ynoic acid is C#CCC/C=C(\C)C(=O)O.
What is the InChIKey of (E)-2-methylhept-2-en-6-ynoic acid?
The InChIKey is DWGBFFSKAJCARM-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H10O2/c1-3-4-5-6-7(2)8(9)10/h1,6H,4-5H2,2H3,(H,9,10)/b7-6+.
What are the key properties of (E)-2-methylhept-2-en-6-ynoic acid?
(E)-2-methylhept-2-en-6-ynoic acid has a molecular weight of 138.17 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methylhept-2-en-6-ynoic acid is sourced from PubChem (CID 12016978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).