4-ethoxy-2-methylidenebutanoic acid;4-[5-[6-[4-(4-methoxy-2-methylidenebutanoyl)oxy-2-methylidenehexanoyl]oxy-2-methylidenehexanoyl]oxy-2-methylidenepentanoyl]oxy-2-methylidenepentanoic acid

C39H58O14 — CID 89422437

IUPAC4-ethoxy-2-methylidenebutanoic acid;4-[5-[6-[4-(4-methoxy-2-methylidenebutanoyl)oxy-2-methylidenehexanoyl]oxy-2-methylidenehexanoyl]oxy-2-methylidenepentanoyl]oxy-2-methylidenepentanoic acid
SMILESC=C(CC(C)OC(=O)C(=C)CCCOC(=O)C(=C)CCCCOC(=O)C(=C)CC(CC)OC(=O)C(=C)CCOC)C(=O)O.C=C(CCOCC)C(=O)O
InChIInChI=1S/C32H46O11.C7H12O3/c1-9-27(43-32(38)23(4)15-18-39-8)20-25(6)30(36)40-16-11-10-13-21(2)29(35)41-17-12-14-22(3)31(37)42-26(7)19-24(5)28(33)34;1-3-10-5-4-6(2)7(8)9/h26-27H,2-6,9-20H2,1,7-8H3,(H,33,34);2-5H2,1H3,(H,8,9)
InChIKeyGHRFGYJLSZMBRY-UHFFFAOYSA-N
MW750.88 g/mol
LogP6.01
Rot. Bonds29

About 4-ethoxy-2-methylidenebutanoic acid;4-[5-[6-[4-(4-methoxy-2-methylidenebutanoyl)oxy-2-methylidenehexanoyl]oxy-2-methylidenehexanoyl]oxy-2-methylidenepentanoyl]oxy-2-methylidenepentanoic acid

4-ethoxy-2-methylidenebutanoic acid;4-[5-[6-[4-(4-methoxy-2-methylidenebutanoyl)oxy-2-methylidenehexanoyl]oxy-2-methylidenehexanoyl]oxy-2-methylidenepentanoyl]oxy-2-methylidenepentanoic acid (PubChem CID 89422437) has the molecular formula C39H58O14 and a molecular weight of 750.88 g/mol. Its IUPAC name is 4-ethoxy-2-methylidenebutanoic acid;4-[5-[6-[4-(4-methoxy-2-methylidenebutanoyl)oxy-2-methylidenehexanoyl]oxy-2-methylidenehexanoyl]oxy-2-methylidenepentanoyl]oxy-2-methylidenepentanoic acid.

Molecular Properties

Compound Name4-ethoxy-2-methylidenebutanoic acid;4-[5-[6-[4-(4-methoxy-2-methylidenebutanoyl)oxy-2-methylidenehexanoyl]oxy-2-methylidenehexanoyl]oxy-2-methylidenepentanoyl]oxy-2-methylidenepentanoic acid
PubChem CID89422437
Molecular FormulaC39H58O14
Molecular Weight750.88 g/mol
Exact Mass750.38
IUPAC Name4-ethoxy-2-methylidenebutanoic acid;4-[5-[6-[4-(4-methoxy-2-methylidenebutanoyl)oxy-2-methylidenehexanoyl]oxy-2-methylidenehexanoyl]oxy-2-methylidenepentanoyl]oxy-2-methylidenepentanoic acid
SMILESC=C(CC(C)OC(=O)C(=C)CCCOC(=O)C(=C)CCCCOC(=O)C(=C)CC(CC)OC(=O)C(=C)CCOC)C(=O)O.C=C(CCOCC)C(=O)O
InChIInChI=1S/C32H46O11.C7H12O3/c1-9-27(43-32(38)23(4)15-18-39-8)20-25(6)30(36)40-16-11-10-13-21(2)29(35)41-17-12-14-22(3)31(37)42-26(7)19-24(5)28(33)34;1-3-10-5-4-6(2)7(8)9/h26-27H,2-6,9-20H2,1,7-8H3,(H,33,34);2-5H2,1H3,(H,8,9)
InChIKeyGHRFGYJLSZMBRY-UHFFFAOYSA-N
XLogP6.01
TPSA198.26 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.88
LogP ≤ 56.01
H-Bond Donors ≤ 52
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

5-(5-ethoxy-2-methylidenepentanoyl)oxy-2-methylidenepentanoic acid
CID 91518371
4-[5-(4-carboxypent-4-enoxycarbonyl)hex-5-en-2-yloxycarbonyl]pent-4-enoic acid
CID 57215206
5-(2-ethoxyethoxy)-2-methylidenepentanoic acid;5-(2-methoxyethoxy)-2-methylidenepentanoic acid
CID 87657263
6-(5-hydroxy-2-methylidenepentanoyl)oxy-2-methylidenehexanoic acid
CID 57278988
4-(2-ethoxyethoxy)-2-methylidenebutanoic acid
CID 22662596
nonyl 2-methylideneundecanoate
CID 142441213
heptyl 2-methylideneundecanoate
CID 176549260
octadecyl 2-methylideneicosanoate
CID 57219526
5-(1-ethoxyethoxy)-2-methylidenepentanoic acid
CID 54436382
butyl 2-methylidenepentanoate;propan-2-yl 2-methylidenepentanoate
CID 134518483
2-methylidene-4-propoxypentanoic acid
CID 22065599
2-methylidene-6-propoxyhexanoic acid
CID 54278794

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-methylidenebutanoic acid;4-[5-[6-[4-(4-methoxy-2-methylidenebutanoyl)oxy-2-methylidenehexanoyl]oxy-2-methylidenehexanoyl]oxy-2-methylidenepentanoyl]oxy-2-methylidenepentanoic acid?
The IUPAC name of 4-ethoxy-2-methylidenebutanoic acid;4-[5-[6-[4-(4-methoxy-2-methylidenebutanoyl)oxy-2-methylidenehexanoyl]oxy-2-methylidenehexanoyl]oxy-2-methylidenepentanoyl]oxy-2-methylidenepentanoic acid (CID 89422437) is 4-ethoxy-2-methylidenebutanoic acid;4-[5-[6-[4-(4-methoxy-2-methylidenebutanoyl)oxy-2-methylidenehexanoyl]oxy-2-methylidenehexanoyl]oxy-2-methylidenepentanoyl]oxy-2-methylidenepentanoic acid.
What is the SMILES notation for 4-ethoxy-2-methylidenebutanoic acid;4-[5-[6-[4-(4-methoxy-2-methylidenebutanoyl)oxy-2-methylidenehexanoyl]oxy-2-methylidenehexanoyl]oxy-2-methylidenepentanoyl]oxy-2-methylidenepentanoic acid?
The canonical SMILES for 4-ethoxy-2-methylidenebutanoic acid;4-[5-[6-[4-(4-methoxy-2-methylidenebutanoyl)oxy-2-methylidenehexanoyl]oxy-2-methylidenehexanoyl]oxy-2-methylidenepentanoyl]oxy-2-methylidenepentanoic acid is C=C(CC(C)OC(=O)C(=C)CCCOC(=O)C(=C)CCCCOC(=O)C(=C)CC(CC)OC(=O)C(=C)CCOC)C(=O)O.C=C(CCOCC)C(=O)O.
What is the InChIKey of 4-ethoxy-2-methylidenebutanoic acid;4-[5-[6-[4-(4-methoxy-2-methylidenebutanoyl)oxy-2-methylidenehexanoyl]oxy-2-methylidenehexanoyl]oxy-2-methylidenepentanoyl]oxy-2-methylidenepentanoic acid?
The InChIKey is GHRFGYJLSZMBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O11.C7H12O3/c1-9-27(43-32(38)23(4)15-18-39-8)20-25(6)30(36)40-16-11-10-13-21(2)29(35)41-17-12-14-22(3)31(37)42-26(7)19-24(5)28(33)34;1-3-10-5-4-6(2)7(8)9/h26-27H,2-6,9-20H2,1,7-8H3,(H,33,34);2-5H2,1H3,(H,8,9).
What are the key properties of 4-ethoxy-2-methylidenebutanoic acid;4-[5-[6-[4-(4-methoxy-2-methylidenebutanoyl)oxy-2-methylidenehexanoyl]oxy-2-methylidenehexanoyl]oxy-2-methylidenepentanoyl]oxy-2-methylidenepentanoic acid?
4-ethoxy-2-methylidenebutanoic acid;4-[5-[6-[4-(4-methoxy-2-methylidenebutanoyl)oxy-2-methylidenehexanoyl]oxy-2-methylidenehexanoyl]oxy-2-methylidenepentanoyl]oxy-2-methylidenepentanoic acid has a molecular weight of 750.88 g/mol, XLogP of 6.01, 29 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-methylidenebutanoic acid;4-[5-[6-[4-(4-methoxy-2-methylidenebutanoyl)oxy-2-methylidenehexanoyl]oxy-2-methylidenehexanoyl]oxy-2-methylidenepentanoyl]oxy-2-methylidenepentanoic acid is sourced from PubChem (CID 89422437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).