dimethyl 2-hexyltridec-4-enedioate

C21H38O4 — CID 71341519

IUPACdimethyl 2-hexyltridec-4-enedioate
SMILESCCCCCCC(CC=CCCCCCCCC(=O)OC)C(=O)OC
InChIInChI=1S/C21H38O4/c1-4-5-6-13-16-19(21(23)25-3)17-14-11-9-7-8-10-12-15-18-20(22)24-2/h11,14,19H,4-10,12-13,15-18H2,1-3H3
InChIKeyPESNTCIOJMFWLP-UHFFFAOYSA-N
MW354.53 g/mol
LogP5.60
Rot. Bonds16

About dimethyl 2-hexyltridec-4-enedioate

dimethyl 2-hexyltridec-4-enedioate (PubChem CID 71341519) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is dimethyl 2-hexyltridec-4-enedioate.

Molecular Properties

Compound Namedimethyl 2-hexyltridec-4-enedioate
PubChem CID71341519
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Namedimethyl 2-hexyltridec-4-enedioate
SMILESCCCCCCC(CC=CCCCCCCCC(=O)OC)C(=O)OC
InChIInChI=1S/C21H38O4/c1-4-5-6-13-16-19(21(23)25-3)17-14-11-9-7-8-10-12-15-18-20(22)24-2/h11,14,19H,4-10,12-13,15-18H2,1-3H3
InChIKeyPESNTCIOJMFWLP-UHFFFAOYSA-N
XLogP5.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.60
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

dimethyl 2-tetradecylnonanedioate
CID 4222825
dimethyl (2S)-2-tetradecylnonanedioate
CID 98231179
methyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 5354133
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-7-enoate
CID 5364440
methyl (E)-octadec-12-enoate
CID 5364503
methyl (E,12R)-12-fluorooctadec-9-enoate
CID 177494328
CID 175883907
CID 175883907
(Z)-19-methoxycarbonyltritriacont-9-enoic acid
CID 87313417

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-hexyltridec-4-enedioate?
The IUPAC name of dimethyl 2-hexyltridec-4-enedioate (CID 71341519) is dimethyl 2-hexyltridec-4-enedioate.
What is the SMILES notation for dimethyl 2-hexyltridec-4-enedioate?
The canonical SMILES for dimethyl 2-hexyltridec-4-enedioate is CCCCCCC(CC=CCCCCCCCC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-hexyltridec-4-enedioate?
The InChIKey is PESNTCIOJMFWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4/c1-4-5-6-13-16-19(21(23)25-3)17-14-11-9-7-8-10-12-15-18-20(22)24-2/h11,14,19H,4-10,12-13,15-18H2,1-3H3.
What are the key properties of dimethyl 2-hexyltridec-4-enedioate?
dimethyl 2-hexyltridec-4-enedioate has a molecular weight of 354.53 g/mol, XLogP of 5.60, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-hexyltridec-4-enedioate is sourced from PubChem (CID 71341519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).