10-(2-methylprop-2-enoyloxy)decyl 17-(3,4,5-trihydroxyphenyl)heptadecanoate

C37H62O7 — CID 162392811

IUPAC10-(2-methylprop-2-enoyloxy)decyl 17-(3,4,5-trihydroxyphenyl)heptadecanoate
SMILESC=C(C)C(=O)OCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCc1cc(O)c(O)c(O)c1
InChIInChI=1S/C37H62O7/c1-31(2)37(42)44-28-24-20-16-12-11-15-19-23-27-43-35(40)26-22-18-14-10-8-6-4-3-5-7-9-13-17-21-25-32-29-33(38)36(41)34(39)30-32/h29-30,38-39,41H,1,3-28H2,2H3
InChIKeyASCVKOWTFJCXGJ-UHFFFAOYSA-N
MW618.90 g/mol
LogP9.98
Rot. Bonds29

About 10-(2-methylprop-2-enoyloxy)decyl 17-(3,4,5-trihydroxyphenyl)heptadecanoate

10-(2-methylprop-2-enoyloxy)decyl 17-(3,4,5-trihydroxyphenyl)heptadecanoate (PubChem CID 162392811) has the molecular formula C37H62O7 and a molecular weight of 618.90 g/mol. Its IUPAC name is 10-(2-methylprop-2-enoyloxy)decyl 17-(3,4,5-trihydroxyphenyl)heptadecanoate.

Molecular Properties

Compound Name10-(2-methylprop-2-enoyloxy)decyl 17-(3,4,5-trihydroxyphenyl)heptadecanoate
PubChem CID162392811
Molecular FormulaC37H62O7
Molecular Weight618.90 g/mol
Exact Mass618.45
IUPAC Name10-(2-methylprop-2-enoyloxy)decyl 17-(3,4,5-trihydroxyphenyl)heptadecanoate
SMILESC=C(C)C(=O)OCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCc1cc(O)c(O)c(O)c1
InChIInChI=1S/C37H62O7/c1-31(2)37(42)44-28-24-20-16-12-11-15-19-23-27-43-35(40)26-22-18-14-10-8-6-4-3-5-7-9-13-17-21-25-32-29-33(38)36(41)34(39)30-32/h29-30,38-39,41H,1,3-28H2,2H3
InChIKeyASCVKOWTFJCXGJ-UHFFFAOYSA-N
XLogP9.98
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.90
LogP ≤ 59.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

10-(3,4,5-trihydroxyphenyl)decyl 2-methylprop-2-enoate
CID 177344521
8-(3,4-dihydroxyphenyl)octyl 2-methylprop-2-enoate
CID 177344511
4-(3,4-dihydroxyphenyl)butyl 2-methylprop-2-enoate
CID 167431322
2-(2-methylprop-2-enoyloxy)ethyl 6-(4-chlorobutanoyloxy)hexanoate
CID 102447588
6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid
CID 155658741
3-methylbutyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 134453301
2-(2-methylprop-2-enoyloxy)ethyl docosanoate
CID 135130314
2-(2-methylprop-2-enoyloxy)ethyl 8-hydroxyoctanoate
CID 141150360
8-(4-methylphenoxy)octyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 58019571
7-methyloct-7-enyl 2-methylprop-2-enoate
CID 54224103
6-(4-acetylphenoxy)hexyl 5-(2-methylprop-2-enoyloxy)pentanoate
CID 122605836
[4-[4-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]phenoxy]phenyl] 6-(2-methylprop-2-enoyloxy)hexanoate
CID 59739191

Frequently Asked Questions

What is the IUPAC name of 10-(2-methylprop-2-enoyloxy)decyl 17-(3,4,5-trihydroxyphenyl)heptadecanoate?
The IUPAC name of 10-(2-methylprop-2-enoyloxy)decyl 17-(3,4,5-trihydroxyphenyl)heptadecanoate (CID 162392811) is 10-(2-methylprop-2-enoyloxy)decyl 17-(3,4,5-trihydroxyphenyl)heptadecanoate.
What is the SMILES notation for 10-(2-methylprop-2-enoyloxy)decyl 17-(3,4,5-trihydroxyphenyl)heptadecanoate?
The canonical SMILES for 10-(2-methylprop-2-enoyloxy)decyl 17-(3,4,5-trihydroxyphenyl)heptadecanoate is C=C(C)C(=O)OCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCc1cc(O)c(O)c(O)c1.
What is the InChIKey of 10-(2-methylprop-2-enoyloxy)decyl 17-(3,4,5-trihydroxyphenyl)heptadecanoate?
The InChIKey is ASCVKOWTFJCXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H62O7/c1-31(2)37(42)44-28-24-20-16-12-11-15-19-23-27-43-35(40)26-22-18-14-10-8-6-4-3-5-7-9-13-17-21-25-32-29-33(38)36(41)34(39)30-32/h29-30,38-39,41H,1,3-28H2,2H3.
What are the key properties of 10-(2-methylprop-2-enoyloxy)decyl 17-(3,4,5-trihydroxyphenyl)heptadecanoate?
10-(2-methylprop-2-enoyloxy)decyl 17-(3,4,5-trihydroxyphenyl)heptadecanoate has a molecular weight of 618.90 g/mol, XLogP of 9.98, 29 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-methylprop-2-enoyloxy)decyl 17-(3,4,5-trihydroxyphenyl)heptadecanoate is sourced from PubChem (CID 162392811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).