diheptyl 3-methyldodecanedioate

C27H52O4 — CID 87115928

IUPACdiheptyl 3-methyldodecanedioate
SMILESCCCCCCCOC(=O)CCCCCCCCC(C)CC(=O)OCCCCCCC
InChIInChI=1S/C27H52O4/c1-4-6-8-14-18-22-30-26(28)21-17-13-11-10-12-16-20-25(3)24-27(29)31-23-19-15-9-7-5-2/h25H,4-24H2,1-3H3
InChIKeyAMFPHOCGVUOBMB-UHFFFAOYSA-N
MW440.71 g/mol
LogP8.16
Rot. Bonds23

About diheptyl 3-methyldodecanedioate

diheptyl 3-methyldodecanedioate (PubChem CID 87115928) has the molecular formula C27H52O4 and a molecular weight of 440.71 g/mol. Its IUPAC name is diheptyl 3-methyldodecanedioate.

Molecular Properties

Compound Namediheptyl 3-methyldodecanedioate
PubChem CID87115928
Molecular FormulaC27H52O4
Molecular Weight440.71 g/mol
Exact Mass440.39
IUPAC Namediheptyl 3-methyldodecanedioate
SMILESCCCCCCCOC(=O)CCCCCCCCC(C)CC(=O)OCCCCCCC
InChIInChI=1S/C27H52O4/c1-4-6-8-14-18-22-30-26(28)21-17-13-11-10-12-16-20-25(3)24-27(29)31-23-19-15-9-7-5-2/h25H,4-24H2,1-3H3
InChIKeyAMFPHOCGVUOBMB-UHFFFAOYSA-N
XLogP8.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.71
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(9,12-dimethyl-20-tetradecanoyloxyicosyl) tetradecanoate
CID 170848877
hexadecyl 12-methyltetradecanoate
CID 134812024
dioctyl 4-methyloctadecanedioate
CID 87117142
dioctyl 4-methylicosanedioate
CID 87117346
tricosyl 12-methyltetradecanoate
CID 134812031
dipentyl 4-methylicosanedioate
CID 87117326
dipentyl 4-methylheptadecanedioate
CID 87117685
1-O-tert-butyl 10-O-pentyl 3-methyldecanedioate
CID 173342671
butyl 3-methyldodecanoate
CID 88963101
bis(6-methylheptyl) 3-methyltridecanedioate
CID 87116761
bis(6-methylheptyl) 3-methylhexadecanedioate
CID 87116782
6-(12-hydroxyoctadecanoyloxy)hexyl 12-methyloctadecanoate
CID 118488271

Frequently Asked Questions

What is the IUPAC name of diheptyl 3-methyldodecanedioate?
The IUPAC name of diheptyl 3-methyldodecanedioate (CID 87115928) is diheptyl 3-methyldodecanedioate.
What is the SMILES notation for diheptyl 3-methyldodecanedioate?
The canonical SMILES for diheptyl 3-methyldodecanedioate is CCCCCCCOC(=O)CCCCCCCCC(C)CC(=O)OCCCCCCC.
What is the InChIKey of diheptyl 3-methyldodecanedioate?
The InChIKey is AMFPHOCGVUOBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O4/c1-4-6-8-14-18-22-30-26(28)21-17-13-11-10-12-16-20-25(3)24-27(29)31-23-19-15-9-7-5-2/h25H,4-24H2,1-3H3.
What are the key properties of diheptyl 3-methyldodecanedioate?
diheptyl 3-methyldodecanedioate has a molecular weight of 440.71 g/mol, XLogP of 8.16, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diheptyl 3-methyldodecanedioate is sourced from PubChem (CID 87115928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).