ethyl 3,3-dimethylpentanoate;ethyl (Z)-3-methylpent-2-enoate

C17H32O4 — CID 158017782

IUPACethyl 3,3-dimethylpentanoate;ethyl (Z)-3-methylpent-2-enoate
SMILESCCOC(=O)/C=C(/C)CC.CCOC(=O)CC(C)(C)CC
InChIInChI=1S/C9H18O2.C8H14O2/c1-5-9(3,4)7-8(10)11-6-2;1-4-7(3)6-8(9)10-5-2/h5-7H2,1-4H3;6H,4-5H2,1-3H3/b;7-6-
InChIKeyFFRKODBMRRQYSA-VDXOJYAPSA-N
MW300.44 g/mol
LogP4.28
Rot. Bonds7

About ethyl 3,3-dimethylpentanoate;ethyl (Z)-3-methylpent-2-enoate

ethyl 3,3-dimethylpentanoate;ethyl (Z)-3-methylpent-2-enoate (PubChem CID 158017782) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is ethyl 3,3-dimethylpentanoate;ethyl (Z)-3-methylpent-2-enoate.

Molecular Properties

Compound Nameethyl 3,3-dimethylpentanoate;ethyl (Z)-3-methylpent-2-enoate
PubChem CID158017782
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Nameethyl 3,3-dimethylpentanoate;ethyl (Z)-3-methylpent-2-enoate
SMILESCCOC(=O)/C=C(/C)CC.CCOC(=O)CC(C)(C)CC
InChIInChI=1S/C9H18O2.C8H14O2/c1-5-9(3,4)7-8(10)11-6-2;1-4-7(3)6-8(9)10-5-2/h5-7H2,1-4H3;6H,4-5H2,1-3H3/b;7-6-
InChIKeyFFRKODBMRRQYSA-VDXOJYAPSA-N
XLogP4.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-Cyclohexadiene-1-carboxylic acid, 2,6,6-trimethyl-, ethyl ester
CID 118201
(E,E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl pentanoate
CID 56935989
methyl (1Z,3S,5E,8E)-3-acetyloxy-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate
CID 21724967
methyl (1E,3S,5Z,8E)-3-acetyloxy-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate
CID 163003404
methyl (1E,3R,5Z,8Z)-3-acetyloxy-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate
CID 163003405
methyl (1Z,3R,5Z,8Z)-3-acetyloxy-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate
CID 163003406
diethyl (E)-2-propylbut-2-enedioate
CID 12508253
1-O-ethyl 6-O-methyl (E)-3-methylhex-2-enedioate
CID 134916517
diethyl (Z)-2-propylbut-2-enedioate
CID 12508254
6-O-butyl 1-O-ethyl (E)-3-methylhex-2-enedioate
CID 134916458
1-O-butyl 6-O-ethyl (E)-5-methyl-4-(3-methylbut-2-en-2-yl)hex-2-enedioate
CID 134973567
diethyl (2E,4E)-4-tert-butyl-5-methylocta-2,4-dienedioate
CID 164679471

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethylpentanoate;ethyl (Z)-3-methylpent-2-enoate?
The IUPAC name of ethyl 3,3-dimethylpentanoate;ethyl (Z)-3-methylpent-2-enoate (CID 158017782) is ethyl 3,3-dimethylpentanoate;ethyl (Z)-3-methylpent-2-enoate.
What is the SMILES notation for ethyl 3,3-dimethylpentanoate;ethyl (Z)-3-methylpent-2-enoate?
The canonical SMILES for ethyl 3,3-dimethylpentanoate;ethyl (Z)-3-methylpent-2-enoate is CCOC(=O)/C=C(/C)CC.CCOC(=O)CC(C)(C)CC.
What is the InChIKey of ethyl 3,3-dimethylpentanoate;ethyl (Z)-3-methylpent-2-enoate?
The InChIKey is FFRKODBMRRQYSA-VDXOJYAPSA-N. The full InChI is InChI=1S/C9H18O2.C8H14O2/c1-5-9(3,4)7-8(10)11-6-2;1-4-7(3)6-8(9)10-5-2/h5-7H2,1-4H3;6H,4-5H2,1-3H3/b;7-6-.
What are the key properties of ethyl 3,3-dimethylpentanoate;ethyl (Z)-3-methylpent-2-enoate?
ethyl 3,3-dimethylpentanoate;ethyl (Z)-3-methylpent-2-enoate has a molecular weight of 300.44 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethylpentanoate;ethyl (Z)-3-methylpent-2-enoate is sourced from PubChem (CID 158017782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).