9-[3-(8-carboxy-2-methyloct-2-enoyl)oxy-2,2-bis[(8-carboxy-2-methyloct-2-enoyl)oxymethyl]propoxy]-8-methyl-9-oxonon-7-enoic acid

C45H68O16 — CID 139813750

IUPAC9-[3-(8-carboxy-2-methyloct-2-enoyl)oxy-2,2-bis[(8-carboxy-2-methyloct-2-enoyl)oxymethyl]propoxy]-8-methyl-9-oxonon-7-enoic acid
SMILESCC(=CCCCCCC(=O)O)C(=O)OCC(COC(=O)C(C)=CCCCCCC(=O)O)(COC(=O)C(C)=CCCCCCC(=O)O)COC(=O)C(C)=CCCCCCC(=O)O
InChIInChI=1S/C45H68O16/c1-33(21-13-5-9-17-25-37(46)47)41(54)58-29-45(30-59-42(55)34(2)22-14-6-10-18-26-38(48)49,31-60-43(56)35(3)23-15-7-11-19-27-39(50)51)32-61-44(57)36(4)24-16-8-12-20-28-40(52)53/h21-24H,5-20,25-32H2,1-4H3,(H,46,47)(H,48,49)(H,50,51)(H,52,53)
InChIKeyQFPOGUJQBDEOCQ-UHFFFAOYSA-N
MW865.02 g/mol
LogP8.07
Rot. Bonds36

About 9-[3-(8-carboxy-2-methyloct-2-enoyl)oxy-2,2-bis[(8-carboxy-2-methyloct-2-enoyl)oxymethyl]propoxy]-8-methyl-9-oxonon-7-enoic acid

9-[3-(8-carboxy-2-methyloct-2-enoyl)oxy-2,2-bis[(8-carboxy-2-methyloct-2-enoyl)oxymethyl]propoxy]-8-methyl-9-oxonon-7-enoic acid (PubChem CID 139813750) has the molecular formula C45H68O16 and a molecular weight of 865.02 g/mol. Its IUPAC name is 9-[3-(8-carboxy-2-methyloct-2-enoyl)oxy-2,2-bis[(8-carboxy-2-methyloct-2-enoyl)oxymethyl]propoxy]-8-methyl-9-oxonon-7-enoic acid.

Molecular Properties

Compound Name9-[3-(8-carboxy-2-methyloct-2-enoyl)oxy-2,2-bis[(8-carboxy-2-methyloct-2-enoyl)oxymethyl]propoxy]-8-methyl-9-oxonon-7-enoic acid
PubChem CID139813750
Molecular FormulaC45H68O16
Molecular Weight865.02 g/mol
Exact Mass864.45
IUPAC Name9-[3-(8-carboxy-2-methyloct-2-enoyl)oxy-2,2-bis[(8-carboxy-2-methyloct-2-enoyl)oxymethyl]propoxy]-8-methyl-9-oxonon-7-enoic acid
SMILESCC(=CCCCCCC(=O)O)C(=O)OCC(COC(=O)C(C)=CCCCCCC(=O)O)(COC(=O)C(C)=CCCCCCC(=O)O)COC(=O)C(C)=CCCCCCC(=O)O
InChIInChI=1S/C45H68O16/c1-33(21-13-5-9-17-25-37(46)47)41(54)58-29-45(30-59-42(55)34(2)22-14-6-10-18-26-38(48)49,31-60-43(56)35(3)23-15-7-11-19-27-39(50)51)32-61-44(57)36(4)24-16-8-12-20-28-40(52)53/h21-24H,5-20,25-32H2,1-4H3,(H,46,47)(H,48,49)(H,50,51)(H,52,53)
InChIKeyQFPOGUJQBDEOCQ-UHFFFAOYSA-N
XLogP8.07
TPSA254.40 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds36
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.02
LogP ≤ 58.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-[2-[[2,2-bis[(5-carboxy-2-methylpent-2-enoyl)oxymethyl]-3-hydroxypropoxy]methyl]-2-[(5-carboxy-2-methylpent-2-enoyl)oxymethyl]-3-hydroxypropoxy]-5-methyl-6-oxohex-4-enoic acid
CID 139813753
(E)-2-methylnon-2-enedioic acid
CID 87072449
2,2,2-trichloroethyl 2-methyloct-2-enoate
CID 88827167
(E)-6-ethoxy-5-methyl-6-oxohex-4-enoic acid
CID 10679113
heptyl 2-methylhexadec-2-enoate
CID 174820936
dodecyl 2-methylhenicos-2-enoate
CID 57172953
propyl 2-methyltridec-2-enoate
CID 174821186
heptyl 2-methylundec-2-enoate
CID 174231744
icosyl 2-methyltricos-2-enoate
CID 90881383
nonyl 2-methylnon-2-enoate
CID 175301846
2,13-dimethyltetradeca-2,12-dienedioic acid
CID 173279289
benzyl 2-methylhenicos-2-enoate
CID 174383758

Frequently Asked Questions

What is the IUPAC name of 9-[3-(8-carboxy-2-methyloct-2-enoyl)oxy-2,2-bis[(8-carboxy-2-methyloct-2-enoyl)oxymethyl]propoxy]-8-methyl-9-oxonon-7-enoic acid?
The IUPAC name of 9-[3-(8-carboxy-2-methyloct-2-enoyl)oxy-2,2-bis[(8-carboxy-2-methyloct-2-enoyl)oxymethyl]propoxy]-8-methyl-9-oxonon-7-enoic acid (CID 139813750) is 9-[3-(8-carboxy-2-methyloct-2-enoyl)oxy-2,2-bis[(8-carboxy-2-methyloct-2-enoyl)oxymethyl]propoxy]-8-methyl-9-oxonon-7-enoic acid.
What is the SMILES notation for 9-[3-(8-carboxy-2-methyloct-2-enoyl)oxy-2,2-bis[(8-carboxy-2-methyloct-2-enoyl)oxymethyl]propoxy]-8-methyl-9-oxonon-7-enoic acid?
The canonical SMILES for 9-[3-(8-carboxy-2-methyloct-2-enoyl)oxy-2,2-bis[(8-carboxy-2-methyloct-2-enoyl)oxymethyl]propoxy]-8-methyl-9-oxonon-7-enoic acid is CC(=CCCCCCC(=O)O)C(=O)OCC(COC(=O)C(C)=CCCCCCC(=O)O)(COC(=O)C(C)=CCCCCCC(=O)O)COC(=O)C(C)=CCCCCCC(=O)O.
What is the InChIKey of 9-[3-(8-carboxy-2-methyloct-2-enoyl)oxy-2,2-bis[(8-carboxy-2-methyloct-2-enoyl)oxymethyl]propoxy]-8-methyl-9-oxonon-7-enoic acid?
The InChIKey is QFPOGUJQBDEOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H68O16/c1-33(21-13-5-9-17-25-37(46)47)41(54)58-29-45(30-59-42(55)34(2)22-14-6-10-18-26-38(48)49,31-60-43(56)35(3)23-15-7-11-19-27-39(50)51)32-61-44(57)36(4)24-16-8-12-20-28-40(52)53/h21-24H,5-20,25-32H2,1-4H3,(H,46,47)(H,48,49)(H,50,51)(H,52,53).
What are the key properties of 9-[3-(8-carboxy-2-methyloct-2-enoyl)oxy-2,2-bis[(8-carboxy-2-methyloct-2-enoyl)oxymethyl]propoxy]-8-methyl-9-oxonon-7-enoic acid?
9-[3-(8-carboxy-2-methyloct-2-enoyl)oxy-2,2-bis[(8-carboxy-2-methyloct-2-enoyl)oxymethyl]propoxy]-8-methyl-9-oxonon-7-enoic acid has a molecular weight of 865.02 g/mol, XLogP of 8.07, 36 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(8-carboxy-2-methyloct-2-enoyl)oxy-2,2-bis[(8-carboxy-2-methyloct-2-enoyl)oxymethyl]propoxy]-8-methyl-9-oxonon-7-enoic acid is sourced from PubChem (CID 139813750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).