(3S)-3-methyl-2,2-dioctadecylbutanedioic acid

C41H80O4 — CID 169491579

IUPAC(3S)-3-methyl-2,2-dioctadecylbutanedioic acid
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)(C(=O)O)[C@H](C)C(=O)O
InChIInChI=1S/C41H80O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(40(44)45,38(3)39(42)43)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h38H,4-37H2,1-3H3,(H,42,43)(H,44,45)/t38-/m1/s1
InChIKeyHMUUCDMJEVHRMW-KXQOOQHDSA-N
MW637.09 g/mol
LogP14.08
Rot. Bonds37

About (3S)-3-methyl-2,2-dioctadecylbutanedioic acid

(3S)-3-methyl-2,2-dioctadecylbutanedioic acid (PubChem CID 169491579) has the molecular formula C41H80O4 and a molecular weight of 637.09 g/mol. Its IUPAC name is (3S)-3-methyl-2,2-dioctadecylbutanedioic acid.

Molecular Properties

Compound Name(3S)-3-methyl-2,2-dioctadecylbutanedioic acid
PubChem CID169491579
Molecular FormulaC41H80O4
Molecular Weight637.09 g/mol
Exact Mass636.61
IUPAC Name(3S)-3-methyl-2,2-dioctadecylbutanedioic acid
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)(C(=O)O)[C@H](C)C(=O)O
InChIInChI=1S/C41H80O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(40(44)45,38(3)39(42)43)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h38H,4-37H2,1-3H3,(H,42,43)(H,44,45)/t38-/m1/s1
InChIKeyHMUUCDMJEVHRMW-KXQOOQHDSA-N
XLogP14.08
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.09
LogP ≤ 514.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-2,2-dioctadecylbutanedioic acid?
The IUPAC name of (3S)-3-methyl-2,2-dioctadecylbutanedioic acid (CID 169491579) is (3S)-3-methyl-2,2-dioctadecylbutanedioic acid.
What is the SMILES notation for (3S)-3-methyl-2,2-dioctadecylbutanedioic acid?
The canonical SMILES for (3S)-3-methyl-2,2-dioctadecylbutanedioic acid is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)(C(=O)O)[C@H](C)C(=O)O.
What is the InChIKey of (3S)-3-methyl-2,2-dioctadecylbutanedioic acid?
The InChIKey is HMUUCDMJEVHRMW-KXQOOQHDSA-N. The full InChI is InChI=1S/C41H80O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(40(44)45,38(3)39(42)43)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h38H,4-37H2,1-3H3,(H,42,43)(H,44,45)/t38-/m1/s1.
What are the key properties of (3S)-3-methyl-2,2-dioctadecylbutanedioic acid?
(3S)-3-methyl-2,2-dioctadecylbutanedioic acid has a molecular weight of 637.09 g/mol, XLogP of 14.08, 37 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-2,2-dioctadecylbutanedioic acid is sourced from PubChem (CID 169491579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).