methyl 6-acetyloxyhex-3-enoate

C9H14O4 — CID 76641909

IUPACmethyl 6-acetyloxyhex-3-enoate
SMILESCOC(=O)CC=CCCOC(C)=O
InChIInChI=1S/C9H14O4/c1-8(10)13-7-5-3-4-6-9(11)12-2/h3-4H,5-7H2,1-2H3
InChIKeySPJQMEIDTLZBFO-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.06
Rot. Bonds5

About methyl 6-acetyloxyhex-3-enoate

methyl 6-acetyloxyhex-3-enoate (PubChem CID 76641909) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl 6-acetyloxyhex-3-enoate.

Molecular Properties

Compound Namemethyl 6-acetyloxyhex-3-enoate
PubChem CID76641909
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namemethyl 6-acetyloxyhex-3-enoate
SMILESCOC(=O)CC=CCCOC(C)=O
InChIInChI=1S/C9H14O4/c1-8(10)13-7-5-3-4-6-9(11)12-2/h3-4H,5-7H2,1-2H3
InChIKeySPJQMEIDTLZBFO-UHFFFAOYSA-N
XLogP1.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-O-[(E)-5-acetyloxypent-3-enyl] 1-O-methyl propanedioate
CID 56850769
methyl (E)-6-oxohept-3-enoate
CID 58421988
methyl (Z)-7-methoxyhept-3-enoate
CID 117267279
methyl 6-bromohex-3-enoate
CID 54416291
methyl (3E,7E)-undeca-3,7-dienoate
CID 102118339
pent-3-enyl acetate
CID 54089070
acetic acid;[(Z)-hex-3-enyl] acetate
CID 87304527
dimethyl (E)-non-3-enedioate
CID 14690983
methyl (5Z,8Z,11Z,14Z)-20-acetyloxyicosa-5,8,11,14-tetraenoate
CID 53253746
methyl (3E,6E)-deca-3,6-dienoate
CID 18319379
dimethyl (E)-hexacos-3-enedioate
CID 118195406
(E)-5-acetyloxypent-2-enoic acid
CID 19026157

Frequently Asked Questions

What is the IUPAC name of methyl 6-acetyloxyhex-3-enoate?
The IUPAC name of methyl 6-acetyloxyhex-3-enoate (CID 76641909) is methyl 6-acetyloxyhex-3-enoate.
What is the SMILES notation for methyl 6-acetyloxyhex-3-enoate?
The canonical SMILES for methyl 6-acetyloxyhex-3-enoate is COC(=O)CC=CCCOC(C)=O.
What is the InChIKey of methyl 6-acetyloxyhex-3-enoate?
The InChIKey is SPJQMEIDTLZBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-8(10)13-7-5-3-4-6-9(11)12-2/h3-4H,5-7H2,1-2H3.
What are the key properties of methyl 6-acetyloxyhex-3-enoate?
methyl 6-acetyloxyhex-3-enoate has a molecular weight of 186.21 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-acetyloxyhex-3-enoate is sourced from PubChem (CID 76641909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).