3-methylidene-2,2-bis(1-octoxy-1-oxopropan-2-yl)butanedioic acid

C27H46O8 — CID 22289253

IUPAC3-methylidene-2,2-bis(1-octoxy-1-oxopropan-2-yl)butanedioic acid
SMILESC=C(C(=O)O)C(C(=O)O)(C(C)C(=O)OCCCCCCCC)C(C)C(=O)OCCCCCCCC
InChIInChI=1S/C27H46O8/c1-6-8-10-12-14-16-18-34-24(30)21(4)27(26(32)33,20(3)23(28)29)22(5)25(31)35-19-17-15-13-11-9-7-2/h21-22H,3,6-19H2,1-2,4-5H3,(H,28,29)(H,32,33)
InChIKeyVDCFYVBDHWGETL-UHFFFAOYSA-N
MW498.66 g/mol
LogP5.78
Rot. Bonds21

About 3-methylidene-2,2-bis(1-octoxy-1-oxopropan-2-yl)butanedioic acid

3-methylidene-2,2-bis(1-octoxy-1-oxopropan-2-yl)butanedioic acid (PubChem CID 22289253) has the molecular formula C27H46O8 and a molecular weight of 498.66 g/mol. Its IUPAC name is 3-methylidene-2,2-bis(1-octoxy-1-oxopropan-2-yl)butanedioic acid.

Molecular Properties

Compound Name3-methylidene-2,2-bis(1-octoxy-1-oxopropan-2-yl)butanedioic acid
PubChem CID22289253
Molecular FormulaC27H46O8
Molecular Weight498.66 g/mol
Exact Mass498.32
IUPAC Name3-methylidene-2,2-bis(1-octoxy-1-oxopropan-2-yl)butanedioic acid
SMILESC=C(C(=O)O)C(C(=O)O)(C(C)C(=O)OCCCCCCCC)C(C)C(=O)OCCCCCCCC
InChIInChI=1S/C27H46O8/c1-6-8-10-12-14-16-18-34-24(30)21(4)27(26(32)33,20(3)23(28)29)22(5)25(31)35-19-17-15-13-11-9-7-2/h21-22H,3,6-19H2,1-2,4-5H3,(H,28,29)(H,32,33)
InChIKeyVDCFYVBDHWGETL-UHFFFAOYSA-N
XLogP5.78
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.66
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylidene-2,2-bis(1-octoxy-1-oxopropan-2-yl)butanedioic acid?
The IUPAC name of 3-methylidene-2,2-bis(1-octoxy-1-oxopropan-2-yl)butanedioic acid (CID 22289253) is 3-methylidene-2,2-bis(1-octoxy-1-oxopropan-2-yl)butanedioic acid.
What is the SMILES notation for 3-methylidene-2,2-bis(1-octoxy-1-oxopropan-2-yl)butanedioic acid?
The canonical SMILES for 3-methylidene-2,2-bis(1-octoxy-1-oxopropan-2-yl)butanedioic acid is C=C(C(=O)O)C(C(=O)O)(C(C)C(=O)OCCCCCCCC)C(C)C(=O)OCCCCCCCC.
What is the InChIKey of 3-methylidene-2,2-bis(1-octoxy-1-oxopropan-2-yl)butanedioic acid?
The InChIKey is VDCFYVBDHWGETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O8/c1-6-8-10-12-14-16-18-34-24(30)21(4)27(26(32)33,20(3)23(28)29)22(5)25(31)35-19-17-15-13-11-9-7-2/h21-22H,3,6-19H2,1-2,4-5H3,(H,28,29)(H,32,33).
What are the key properties of 3-methylidene-2,2-bis(1-octoxy-1-oxopropan-2-yl)butanedioic acid?
3-methylidene-2,2-bis(1-octoxy-1-oxopropan-2-yl)butanedioic acid has a molecular weight of 498.66 g/mol, XLogP of 5.78, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-2,2-bis(1-octoxy-1-oxopropan-2-yl)butanedioic acid is sourced from PubChem (CID 22289253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).