1-O-[6-[4-(6-acetyloxyhexanoyloxy)butoxy]-6-oxohexyl] 4-O-prop-2-enyl butanedioate

C25H40O10 — CID 89273836

IUPAC1-O-[6-[4-(6-acetyloxyhexanoyloxy)butoxy]-6-oxohexyl] 4-O-prop-2-enyl butanedioate
SMILESC=CCOC(=O)CCC(=O)OCCCCCC(=O)OCCCCOC(=O)CCCCCOC(C)=O
InChIInChI=1S/C25H40O10/c1-3-16-32-24(29)14-15-25(30)35-18-9-5-7-13-23(28)34-20-11-10-19-33-22(27)12-6-4-8-17-31-21(2)26/h3H,1,4-20H2,2H3
InChIKeyVQBVUHKILPEWHL-UHFFFAOYSA-N
MW500.59 g/mol
LogP3.59
Rot. Bonds22

About 1-O-[6-[4-(6-acetyloxyhexanoyloxy)butoxy]-6-oxohexyl] 4-O-prop-2-enyl butanedioate

1-O-[6-[4-(6-acetyloxyhexanoyloxy)butoxy]-6-oxohexyl] 4-O-prop-2-enyl butanedioate (PubChem CID 89273836) has the molecular formula C25H40O10 and a molecular weight of 500.59 g/mol. Its IUPAC name is 1-O-[6-[4-(6-acetyloxyhexanoyloxy)butoxy]-6-oxohexyl] 4-O-prop-2-enyl butanedioate.

Molecular Properties

Compound Name1-O-[6-[4-(6-acetyloxyhexanoyloxy)butoxy]-6-oxohexyl] 4-O-prop-2-enyl butanedioate
PubChem CID89273836
Molecular FormulaC25H40O10
Molecular Weight500.59 g/mol
Exact Mass500.26
IUPAC Name1-O-[6-[4-(6-acetyloxyhexanoyloxy)butoxy]-6-oxohexyl] 4-O-prop-2-enyl butanedioate
SMILESC=CCOC(=O)CCC(=O)OCCCCCC(=O)OCCCCOC(=O)CCCCCOC(C)=O
InChIInChI=1S/C25H40O10/c1-3-16-32-24(29)14-15-25(30)35-18-9-5-7-13-23(28)34-20-11-10-19-33-22(27)12-6-4-8-17-31-21(2)26/h3H,1,4-20H2,2H3
InChIKeyVQBVUHKILPEWHL-UHFFFAOYSA-N
XLogP3.59
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.59
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl 18-acetyloxyoctadecanoate
CID 22678997
prop-2-enyl tridecanoate
CID 91752122
prop-2-enyl pentadecanoate
CID 87531612
4-hydroxybutyl acetate;prop-2-enyl acetate
CID 88766466
octadecyl icosanoate;prop-2-en-1-amine
CID 174367703
pentadec-14-enyl acetate
CID 87443745
nonadec-18-enyl acetate
CID 87443633
10-O-ethenyl 1-O-prop-2-enyl decanedioate
CID 87433585
8-oxo-8-prop-2-enoxyoctanoic acid
CID 71357331
bis(pent-4-enyl) decanedioate
CID 91694638
heptyl hept-6-enoate
CID 129220829
hept-6-enyl nonanoate
CID 146588194

Frequently Asked Questions

What is the IUPAC name of 1-O-[6-[4-(6-acetyloxyhexanoyloxy)butoxy]-6-oxohexyl] 4-O-prop-2-enyl butanedioate?
The IUPAC name of 1-O-[6-[4-(6-acetyloxyhexanoyloxy)butoxy]-6-oxohexyl] 4-O-prop-2-enyl butanedioate (CID 89273836) is 1-O-[6-[4-(6-acetyloxyhexanoyloxy)butoxy]-6-oxohexyl] 4-O-prop-2-enyl butanedioate.
What is the SMILES notation for 1-O-[6-[4-(6-acetyloxyhexanoyloxy)butoxy]-6-oxohexyl] 4-O-prop-2-enyl butanedioate?
The canonical SMILES for 1-O-[6-[4-(6-acetyloxyhexanoyloxy)butoxy]-6-oxohexyl] 4-O-prop-2-enyl butanedioate is C=CCOC(=O)CCC(=O)OCCCCCC(=O)OCCCCOC(=O)CCCCCOC(C)=O.
What is the InChIKey of 1-O-[6-[4-(6-acetyloxyhexanoyloxy)butoxy]-6-oxohexyl] 4-O-prop-2-enyl butanedioate?
The InChIKey is VQBVUHKILPEWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O10/c1-3-16-32-24(29)14-15-25(30)35-18-9-5-7-13-23(28)34-20-11-10-19-33-22(27)12-6-4-8-17-31-21(2)26/h3H,1,4-20H2,2H3.
What are the key properties of 1-O-[6-[4-(6-acetyloxyhexanoyloxy)butoxy]-6-oxohexyl] 4-O-prop-2-enyl butanedioate?
1-O-[6-[4-(6-acetyloxyhexanoyloxy)butoxy]-6-oxohexyl] 4-O-prop-2-enyl butanedioate has a molecular weight of 500.59 g/mol, XLogP of 3.59, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[6-[4-(6-acetyloxyhexanoyloxy)butoxy]-6-oxohexyl] 4-O-prop-2-enyl butanedioate is sourced from PubChem (CID 89273836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).