methyl (E)-5-acetyloxy-2-methylhex-3-enoate

C10H16O4 — CID 5363589

IUPACmethyl (E)-5-acetyloxy-2-methylhex-3-enoate
SMILESCOC(=O)C(C)/C=C/C(C)OC(C)=O
InChIInChI=1S/C10H16O4/c1-7(10(12)13-4)5-6-8(2)14-9(3)11/h5-8H,1-4H3/b6-5+
InChIKeyMASFLJYOMUPRQA-AATRIKPKSA-N
MW200.23 g/mol
LogP1.30
Rot. Bonds4

About methyl (E)-5-acetyloxy-2-methylhex-3-enoate

methyl (E)-5-acetyloxy-2-methylhex-3-enoate (PubChem CID 5363589) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is methyl (E)-5-acetyloxy-2-methylhex-3-enoate.

Molecular Properties

Compound Namemethyl (E)-5-acetyloxy-2-methylhex-3-enoate
PubChem CID5363589
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Namemethyl (E)-5-acetyloxy-2-methylhex-3-enoate
SMILESCOC(=O)C(C)/C=C/C(C)OC(C)=O
InChIInChI=1S/C10H16O4/c1-7(10(12)13-4)5-6-8(2)14-9(3)11/h5-8H,1-4H3/b6-5+
InChIKeyMASFLJYOMUPRQA-AATRIKPKSA-N
XLogP1.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Hexenyl propionate, (2E)-
CID 5352463
1,5-Undecadien-4-ol, 4-acetate
CID 115849
(S,E)-Lyratol propanoate
CID 91748889
3,3,6-Trimethylhepta-1,5-dien-4-yl propanoate
CID 101415797
(Z)-2-Hexenyl propanoate
CID 5352468
(E)-2-Hexenyl (Z)-3-hexenoate
CID 56936003
[(E)-hex-4-en-3-yl] acetate
CID 12015313
[(3S,5Z,8Z)-undeca-1,5,8-trien-3-yl] acetate
CID 23426432
[(3R,5Z,8Z)-undeca-1,5,8-trien-3-yl] acetate
CID 150297779
(E)-2-Hexenyl isobutyrate
CID 5352462
(2R)-2-[(Z)-hept-1-enyl]-2,5-dihydropyran-6-one
CID 76309897
Undeca-1,5,8-trien-3-yl acetate
CID 73836686

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-acetyloxy-2-methylhex-3-enoate?
The IUPAC name of methyl (E)-5-acetyloxy-2-methylhex-3-enoate (CID 5363589) is methyl (E)-5-acetyloxy-2-methylhex-3-enoate.
What is the SMILES notation for methyl (E)-5-acetyloxy-2-methylhex-3-enoate?
The canonical SMILES for methyl (E)-5-acetyloxy-2-methylhex-3-enoate is COC(=O)C(C)/C=C/C(C)OC(C)=O.
What is the InChIKey of methyl (E)-5-acetyloxy-2-methylhex-3-enoate?
The InChIKey is MASFLJYOMUPRQA-AATRIKPKSA-N. The full InChI is InChI=1S/C10H16O4/c1-7(10(12)13-4)5-6-8(2)14-9(3)11/h5-8H,1-4H3/b6-5+.
What are the key properties of methyl (E)-5-acetyloxy-2-methylhex-3-enoate?
methyl (E)-5-acetyloxy-2-methylhex-3-enoate has a molecular weight of 200.23 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-acetyloxy-2-methylhex-3-enoate is sourced from PubChem (CID 5363589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).