(E)-6-methoxy-2-methylhept-2-enoic acid

C9H16O3 — CID 22026595

IUPAC(E)-6-methoxy-2-methylhept-2-enoic acid
SMILESCOC(C)CC/C=C(\C)C(=O)O
InChIInChI=1S/C9H16O3/c1-7(9(10)11)5-4-6-8(2)12-3/h5,8H,4,6H2,1-3H3,(H,10,11)/b7-5+
InChIKeyPPYCKEIBTNUSPN-FNORWQNLSA-N
MW172.22 g/mol
LogP1.83
Rot. Bonds5

About (E)-6-methoxy-2-methylhept-2-enoic acid

(E)-6-methoxy-2-methylhept-2-enoic acid (PubChem CID 22026595) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (E)-6-methoxy-2-methylhept-2-enoic acid.

Molecular Properties

Compound Name(E)-6-methoxy-2-methylhept-2-enoic acid
PubChem CID22026595
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(E)-6-methoxy-2-methylhept-2-enoic acid
SMILESCOC(C)CC/C=C(\C)C(=O)O
InChIInChI=1S/C9H16O3/c1-7(9(10)11)5-4-6-8(2)12-3/h5,8H,4,6H2,1-3H3,(H,10,11)/b7-5+
InChIKeyPPYCKEIBTNUSPN-FNORWQNLSA-N
XLogP1.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-6-methoxy-2-methylhept-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-hydroxy-6-methoxy-2-methylhex-2-enoic acid
CID 54081309
2-methyl-6-(2-methylprop-2-enoyloxy)hept-2-enoic acid
CID 174542655
prop-2-enoxymethyl 6-methoxy-2-methylhept-2-enoate
CID 174057656
5-(2-chloropropanoyloxy)-2-methylpent-2-enoic acid
CID 173221396
5-butan-2-yloxy-2-methylpent-2-enoic acid
CID 57236242
8-hydroxy-2-methylnon-2-enoic acid
CID 57087697
6-bis(diethylsilyloxy)silyl-2-methylhept-2-enoic acid
CID 175123808
2,13-dimethyltetradeca-2,12-dienedioic acid
CID 173279289
6,6,6-trimethoxy-2-methylhex-2-enoic acid
CID 56999960
2-methyl-6-trimethoxysilylundec-2-enoic acid
CID 154490911
(6R)-2-methyl-6-(4-methylphenyl)hept-2-enoic acid
CID 163018882
2-methyl-6-oxohept-2-enoic acid
CID 85419897

Frequently Asked Questions

What is the IUPAC name of (E)-6-methoxy-2-methylhept-2-enoic acid?
The IUPAC name of (E)-6-methoxy-2-methylhept-2-enoic acid (CID 22026595) is (E)-6-methoxy-2-methylhept-2-enoic acid.
What is the SMILES notation for (E)-6-methoxy-2-methylhept-2-enoic acid?
The canonical SMILES for (E)-6-methoxy-2-methylhept-2-enoic acid is COC(C)CC/C=C(\C)C(=O)O.
What is the InChIKey of (E)-6-methoxy-2-methylhept-2-enoic acid?
The InChIKey is PPYCKEIBTNUSPN-FNORWQNLSA-N. The full InChI is InChI=1S/C9H16O3/c1-7(9(10)11)5-4-6-8(2)12-3/h5,8H,4,6H2,1-3H3,(H,10,11)/b7-5+.
What are the key properties of (E)-6-methoxy-2-methylhept-2-enoic acid?
(E)-6-methoxy-2-methylhept-2-enoic acid has a molecular weight of 172.22 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-methoxy-2-methylhept-2-enoic acid is sourced from PubChem (CID 22026595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).