dipentyl 2-propan-2-yltetradecanedioate

C27H52O4 — CID 87116289

IUPACdipentyl 2-propan-2-yltetradecanedioate
SMILESCCCCCOC(=O)CCCCCCCCCCCC(C(=O)OCCCCC)C(C)C
InChIInChI=1S/C27H52O4/c1-5-7-18-22-30-26(28)21-17-15-13-11-9-10-12-14-16-20-25(24(3)4)27(29)31-23-19-8-6-2/h24-25H,5-23H2,1-4H3
InChIKeyGETQUZWMDWWNDC-UHFFFAOYSA-N
MW440.71 g/mol
LogP8.02
Rot. Bonds22

About dipentyl 2-propan-2-yltetradecanedioate

dipentyl 2-propan-2-yltetradecanedioate (PubChem CID 87116289) has the molecular formula C27H52O4 and a molecular weight of 440.71 g/mol. Its IUPAC name is dipentyl 2-propan-2-yltetradecanedioate.

Molecular Properties

Compound Namedipentyl 2-propan-2-yltetradecanedioate
PubChem CID87116289
Molecular FormulaC27H52O4
Molecular Weight440.71 g/mol
Exact Mass440.39
IUPAC Namedipentyl 2-propan-2-yltetradecanedioate
SMILESCCCCCOC(=O)CCCCCCCCCCCC(C(=O)OCCCCC)C(C)C
InChIInChI=1S/C27H52O4/c1-5-7-18-22-30-26(28)21-17-15-13-11-9-10-12-14-16-20-25(24(3)4)27(29)31-23-19-8-6-2/h24-25H,5-23H2,1-4H3
InChIKeyGETQUZWMDWWNDC-UHFFFAOYSA-N
XLogP8.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.71
LogP ≤ 58.02
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

dibutyl 2-propan-2-ylhexadecanedioate
CID 87117361
trioctyl henicosane-1,4,5-tricarboxylate
CID 139924400
dioctyl 2,3-dimethyldodecanedioate
CID 87116170
(14-hexadecanoyloxy-8-propan-2-yltetradecyl) hexadecanoate
CID 170848902
dioctyl 2-methylnonadecanedioate
CID 87117577
diheptyl 2-methyltridecanedioate
CID 87116309
heptadecyl 15-methylhexadecanoate
CID 175500056
11-methyldodecyl heptanoate
CID 13109039
6-O-(8-methylnonyl) 1-O-tetradecyl hexanedioate
CID 152566487
nonyl 14-methylpentadecanoate
CID 139914382
octyl 13-methyltetradecanoate
CID 139914412
heptyl 9-methyldecanoate
CID 123447307

Frequently Asked Questions

What is the IUPAC name of dipentyl 2-propan-2-yltetradecanedioate?
The IUPAC name of dipentyl 2-propan-2-yltetradecanedioate (CID 87116289) is dipentyl 2-propan-2-yltetradecanedioate.
What is the SMILES notation for dipentyl 2-propan-2-yltetradecanedioate?
The canonical SMILES for dipentyl 2-propan-2-yltetradecanedioate is CCCCCOC(=O)CCCCCCCCCCCC(C(=O)OCCCCC)C(C)C.
What is the InChIKey of dipentyl 2-propan-2-yltetradecanedioate?
The InChIKey is GETQUZWMDWWNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O4/c1-5-7-18-22-30-26(28)21-17-15-13-11-9-10-12-14-16-20-25(24(3)4)27(29)31-23-19-8-6-2/h24-25H,5-23H2,1-4H3.
What are the key properties of dipentyl 2-propan-2-yltetradecanedioate?
dipentyl 2-propan-2-yltetradecanedioate has a molecular weight of 440.71 g/mol, XLogP of 8.02, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipentyl 2-propan-2-yltetradecanedioate is sourced from PubChem (CID 87116289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).