methyl 2-methoxyhept-6-enoate

C9H16O3 — CID 141160735

IUPACmethyl 2-methoxyhept-6-enoate
SMILESC=CCCCC(OC)C(=O)OC
InChIInChI=1S/C9H16O3/c1-4-5-6-7-8(11-2)9(10)12-3/h4,8H,1,5-7H2,2-3H3
InChIKeyLHXZJNXNCUCRFI-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.53
Rot. Bonds6

About methyl 2-methoxyhept-6-enoate

methyl 2-methoxyhept-6-enoate (PubChem CID 141160735) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is methyl 2-methoxyhept-6-enoate.

Molecular Properties

Compound Namemethyl 2-methoxyhept-6-enoate
PubChem CID141160735
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namemethyl 2-methoxyhept-6-enoate
SMILESC=CCCCC(OC)C(=O)OC
InChIInChI=1S/C9H16O3/c1-4-5-6-7-8(11-2)9(10)12-3/h4,8H,1,5-7H2,2-3H3
InChIKeyLHXZJNXNCUCRFI-UHFFFAOYSA-N
XLogP1.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-oxohept-6-enoate
CID 55269900
Methyl (6z)-2-methoxy-6-hexadecenoate
CID 11822655
Ethyl 2,3,4,5-tetrahydrooxepine-2-carboxylate
CID 85578507
butyl 3,4-dihydro-2H-pyran-2-carboxylate
CID 86185525
methyl (2S)-2-hydroxyhept-6-enoate
CID 102114927
Methyl (6z)-2-methoxy-6-heptadecenoate
CID 129724958
Methyl (6z)-2-methoxy-6-octadecenoate
CID 129724978
2-O-(1-ethoxy-1-oxohept-6-en-2-yl) 1-O-methyl oxalate
CID 166442044
Methyl 2-(acetyloxy)-10-undecenoate
CID 539574
2-Methoxy-10-undecenoic acid methyl ester
CID 565749
Methyl 2-hept-6-enoxyacetate
CID 11446767
Methyl 2-oxohept-6-enoate
CID 13353649

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxyhept-6-enoate?
The IUPAC name of methyl 2-methoxyhept-6-enoate (CID 141160735) is methyl 2-methoxyhept-6-enoate.
What is the SMILES notation for methyl 2-methoxyhept-6-enoate?
The canonical SMILES for methyl 2-methoxyhept-6-enoate is C=CCCCC(OC)C(=O)OC.
What is the InChIKey of methyl 2-methoxyhept-6-enoate?
The InChIKey is LHXZJNXNCUCRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-5-6-7-8(11-2)9(10)12-3/h4,8H,1,5-7H2,2-3H3.
What are the key properties of methyl 2-methoxyhept-6-enoate?
methyl 2-methoxyhept-6-enoate has a molecular weight of 172.22 g/mol, XLogP of 1.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxyhept-6-enoate is sourced from PubChem (CID 141160735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).