dipentyl 4-propan-2-ylheptadecanedioate

C30H58O4 — CID 87116716

IUPACdipentyl 4-propan-2-ylheptadecanedioate
SMILESCCCCCOC(=O)CCCCCCCCCCCCC(CCC(=O)OCCCCC)C(C)C
InChIInChI=1S/C30H58O4/c1-5-7-19-25-33-29(31)22-18-16-14-12-10-9-11-13-15-17-21-28(27(3)4)23-24-30(32)34-26-20-8-6-2/h27-28H,5-26H2,1-4H3
InChIKeyZYFHUUHLGZAIPA-UHFFFAOYSA-N
MW482.79 g/mol
LogP9.19
Rot. Bonds25

About dipentyl 4-propan-2-ylheptadecanedioate

dipentyl 4-propan-2-ylheptadecanedioate (PubChem CID 87116716) has the molecular formula C30H58O4 and a molecular weight of 482.79 g/mol. Its IUPAC name is dipentyl 4-propan-2-ylheptadecanedioate.

Molecular Properties

Compound Namedipentyl 4-propan-2-ylheptadecanedioate
PubChem CID87116716
Molecular FormulaC30H58O4
Molecular Weight482.79 g/mol
Exact Mass482.43
IUPAC Namedipentyl 4-propan-2-ylheptadecanedioate
SMILESCCCCCOC(=O)CCCCCCCCCCCCC(CCC(=O)OCCCCC)C(C)C
InChIInChI=1S/C30H58O4/c1-5-7-19-25-33-29(31)22-18-16-14-12-10-9-11-13-15-17-21-28(27(3)4)23-24-30(32)34-26-20-8-6-2/h27-28H,5-26H2,1-4H3
InChIKeyZYFHUUHLGZAIPA-UHFFFAOYSA-N
XLogP9.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.79
LogP ≤ 59.19
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

(14-hexadecanoyloxy-8-propan-2-yltetradecyl) hexadecanoate
CID 170848902
dibutyl 4-propan-2-yltridecanedioate
CID 87116385
dipentyl 3-propan-2-yloctadecanedioate
CID 87116554
dioctyl 3-propan-2-yldodecanedioate
CID 87116326
diheptyl 3-propan-2-yltetradecanedioate
CID 87116580
(18-hexadecanoyloxy-8-methyl-11-propan-2-yloctadecyl) hexadecanoate
CID 170848916
bis(5-methylhexyl) 4-propan-2-ylpentadecanedioate
CID 87116847
dibutyl 3-propan-2-ylhexadecanedioate
CID 87117021
dioctyl 4-methyloctadecanedioate
CID 87117142
dioctyl 4-methylicosanedioate
CID 87117346
dipentyl 4-methylicosanedioate
CID 87117326
dipentyl 4-methylheptadecanedioate
CID 87117685

Frequently Asked Questions

What is the IUPAC name of dipentyl 4-propan-2-ylheptadecanedioate?
The IUPAC name of dipentyl 4-propan-2-ylheptadecanedioate (CID 87116716) is dipentyl 4-propan-2-ylheptadecanedioate.
What is the SMILES notation for dipentyl 4-propan-2-ylheptadecanedioate?
The canonical SMILES for dipentyl 4-propan-2-ylheptadecanedioate is CCCCCOC(=O)CCCCCCCCCCCCC(CCC(=O)OCCCCC)C(C)C.
What is the InChIKey of dipentyl 4-propan-2-ylheptadecanedioate?
The InChIKey is ZYFHUUHLGZAIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O4/c1-5-7-19-25-33-29(31)22-18-16-14-12-10-9-11-13-15-17-21-28(27(3)4)23-24-30(32)34-26-20-8-6-2/h27-28H,5-26H2,1-4H3.
What are the key properties of dipentyl 4-propan-2-ylheptadecanedioate?
dipentyl 4-propan-2-ylheptadecanedioate has a molecular weight of 482.79 g/mol, XLogP of 9.19, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipentyl 4-propan-2-ylheptadecanedioate is sourced from PubChem (CID 87116716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).