3-methoxy-6-methylhept-2-enoic acid

C9H16O3 — CID 57199859

IUPAC3-methoxy-6-methylhept-2-enoic acid
SMILESCOC(=CC(=O)O)CCC(C)C
InChIInChI=1S/C9H16O3/c1-7(2)4-5-8(12-3)6-9(10)11/h6-7H,4-5H2,1-3H3,(H,10,11)
InChIKeyIYZQOAYCDTVGAL-UHFFFAOYSA-N
MW172.22 g/mol
LogP2.04
Rot. Bonds5

About 3-methoxy-6-methylhept-2-enoic acid

3-methoxy-6-methylhept-2-enoic acid (PubChem CID 57199859) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 3-methoxy-6-methylhept-2-enoic acid.

Molecular Properties

Compound Name3-methoxy-6-methylhept-2-enoic acid
PubChem CID57199859
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name3-methoxy-6-methylhept-2-enoic acid
SMILESCOC(=CC(=O)O)CCC(C)C
InChIInChI=1S/C9H16O3/c1-7(2)4-5-8(12-3)6-9(10)11/h6-7H,4-5H2,1-3H3,(H,10,11)
InChIKeyIYZQOAYCDTVGAL-UHFFFAOYSA-N
XLogP2.04
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 ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-methoxypent-2-enedioic acid
CID 86011063
(E)-3,6-dimethylhept-2-enoic acid
CID 21291054
(Z,5R)-5-hydroxy-3-methoxydec-2-enoic acid
CID 162854311
(E)-3-methoxy-4-methylpent-2-enoic acid
CID 84762834
2-methoxy-6-methylheptan-3-one
CID 79617250
[(5Z,7Z)-8-acetyloxy-2,11-dimethyldodeca-5,7-dien-5-yl] acetate
CID 146162390
(E)-2-(4-methylpentyl)but-2-enedioic acid
CID 88826565
6-methyl-3-phenylhept-2-enoic acid
CID 123162067
(Z)-4-chloro-3-methoxypent-2-enoic acid
CID 87194712
3,12-dimethyltridec-2-enoic acid
CID 54254777
(Z)-3-ethoxyhex-2-enoic acid
CID 88604542
ethyl 3-methoxy-5-methylhex-2-enoate
CID 54510304

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-6-methylhept-2-enoic acid?
The IUPAC name of 3-methoxy-6-methylhept-2-enoic acid (CID 57199859) is 3-methoxy-6-methylhept-2-enoic acid.
What is the SMILES notation for 3-methoxy-6-methylhept-2-enoic acid?
The canonical SMILES for 3-methoxy-6-methylhept-2-enoic acid is COC(=CC(=O)O)CCC(C)C.
What is the InChIKey of 3-methoxy-6-methylhept-2-enoic acid?
The InChIKey is IYZQOAYCDTVGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-7(2)4-5-8(12-3)6-9(10)11/h6-7H,4-5H2,1-3H3,(H,10,11).
What are the key properties of 3-methoxy-6-methylhept-2-enoic acid?
3-methoxy-6-methylhept-2-enoic acid has a molecular weight of 172.22 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-6-methylhept-2-enoic acid is sourced from PubChem (CID 57199859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).