dimethyl (2Z,4R)-2-ethylidene-4-pentylpentanedioate

C14H24O4 — CID 129364260

IUPACdimethyl (2Z,4R)-2-ethylidene-4-pentylpentanedioate
SMILESC/C=C(/C[C@@H](CCCCC)C(=O)OC)C(=O)OC
InChIInChI=1S/C14H24O4/c1-5-7-8-9-12(14(16)18-4)10-11(6-2)13(15)17-3/h6,12H,5,7-10H2,1-4H3/b11-6-/t12-/m1/s1
InChIKeyAQBKABKASGUPQV-HUMZTAOYSA-N
MW256.34 g/mol
LogP2.87
Rot. Bonds8

About dimethyl (2Z,4R)-2-ethylidene-4-pentylpentanedioate

dimethyl (2Z,4R)-2-ethylidene-4-pentylpentanedioate (PubChem CID 129364260) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is dimethyl (2Z,4R)-2-ethylidene-4-pentylpentanedioate.

Molecular Properties

Compound Namedimethyl (2Z,4R)-2-ethylidene-4-pentylpentanedioate
PubChem CID129364260
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Namedimethyl (2Z,4R)-2-ethylidene-4-pentylpentanedioate
SMILESC/C=C(/C[C@@H](CCCCC)C(=O)OC)C(=O)OC
InChIInChI=1S/C14H24O4/c1-5-7-8-9-12(14(16)18-4)10-11(6-2)13(15)17-3/h6,12H,5,7-10H2,1-4H3/b11-6-/t12-/m1/s1
InChIKeyAQBKABKASGUPQV-HUMZTAOYSA-N
XLogP2.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (2Z,4S)-2-ethylidene-4-pentylpentanedioate
CID 129364259
1-O-ethyl 5-O-methyl (2E)-2-ethylidene-4-propylpentanedioate
CID 11139298
dimethyl (2Z,4R)-2-ethylidene-4-(3-methylbutyl)pentanedioate
CID 129383009
methyl 2-propyltetradecanoate
CID 174361538
methyl 2-undecyltridecanoate
CID 176610383
methyl (Z)-2-propyloctadec-9-enoate
CID 174670601
methyl 4-oxo-2-propyltridecanoate
CID 123983660
methyl 6-hydroxy-2-propylhexanoate
CID 176968447
dimethyl (2S)-2-tetradecylnonanedioate
CID 98231179
dimethyl 2-tetradecylnonanedioate
CID 4222825
methyl 2-(nitromethyl)nonanoate
CID 12032445
methyl 4-bromo-2-propyldecanoate
CID 134995742

Frequently Asked Questions

What is the IUPAC name of dimethyl (2Z,4R)-2-ethylidene-4-pentylpentanedioate?
The IUPAC name of dimethyl (2Z,4R)-2-ethylidene-4-pentylpentanedioate (CID 129364260) is dimethyl (2Z,4R)-2-ethylidene-4-pentylpentanedioate.
What is the SMILES notation for dimethyl (2Z,4R)-2-ethylidene-4-pentylpentanedioate?
The canonical SMILES for dimethyl (2Z,4R)-2-ethylidene-4-pentylpentanedioate is C/C=C(/C[C@@H](CCCCC)C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (2Z,4R)-2-ethylidene-4-pentylpentanedioate?
The InChIKey is AQBKABKASGUPQV-HUMZTAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-5-7-8-9-12(14(16)18-4)10-11(6-2)13(15)17-3/h6,12H,5,7-10H2,1-4H3/b11-6-/t12-/m1/s1.
What are the key properties of dimethyl (2Z,4R)-2-ethylidene-4-pentylpentanedioate?
dimethyl (2Z,4R)-2-ethylidene-4-pentylpentanedioate has a molecular weight of 256.34 g/mol, XLogP of 2.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2Z,4R)-2-ethylidene-4-pentylpentanedioate is sourced from PubChem (CID 129364260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).