dimethyl 2,3-dihexadecylbutanedioate

C38H74O4 — CID 141293335

IUPACdimethyl 2,3-dihexadecylbutanedioate
SMILESCCCCCCCCCCCCCCCCC(C(=O)OC)C(CCCCCCCCCCCCCCCC)C(=O)OC
InChIInChI=1S/C38H74O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37(39)41-3)36(38(40)42-4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h35-36H,5-34H2,1-4H3
InChIKeyVXMVQRDDICAMJG-UHFFFAOYSA-N
MW595.01 g/mol
LogP12.31
Rot. Bonds33

About dimethyl 2,3-dihexadecylbutanedioate

dimethyl 2,3-dihexadecylbutanedioate (PubChem CID 141293335) has the molecular formula C38H74O4 and a molecular weight of 595.01 g/mol. Its IUPAC name is dimethyl 2,3-dihexadecylbutanedioate.

Molecular Properties

Compound Namedimethyl 2,3-dihexadecylbutanedioate
PubChem CID141293335
Molecular FormulaC38H74O4
Molecular Weight595.01 g/mol
Exact Mass594.56
IUPAC Namedimethyl 2,3-dihexadecylbutanedioate
SMILESCCCCCCCCCCCCCCCCC(C(=O)OC)C(CCCCCCCCCCCCCCCC)C(=O)OC
InChIInChI=1S/C38H74O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37(39)41-3)36(38(40)42-4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h35-36H,5-34H2,1-4H3
InChIKeyVXMVQRDDICAMJG-UHFFFAOYSA-N
XLogP12.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.01
LogP ≤ 512.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-propan-2-yltetradecanoate
CID 118450856
4-O-tert-butyl 1-O-methyl 3-ethyl-2-hexylbutanedioate
CID 175587148
dimethyl 2-dodecylpropanedioate
CID 158514957
methyl 2-undecyltridecanoate
CID 176610383
methyl (2S)-2-[(1S)-1-acetyloxydecyl]hexadecanoate
CID 162921149
methyl (2R,3S)-3-acetyloxy-2-tetradecyloctadecanoate
CID 162879731
methyl (2S)-2-methylnonanoate
CID 12525304
methyl (2S)-2-aminotridecanoate
CID 88583666
methyl 2-aminononadecanoate
CID 140839745
methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl 2-aminoheptadecanoate
CID 140839752
methyl (2R)-2-methylnonanoate
CID 12525305

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,3-dihexadecylbutanedioate?
The IUPAC name of dimethyl 2,3-dihexadecylbutanedioate (CID 141293335) is dimethyl 2,3-dihexadecylbutanedioate.
What is the SMILES notation for dimethyl 2,3-dihexadecylbutanedioate?
The canonical SMILES for dimethyl 2,3-dihexadecylbutanedioate is CCCCCCCCCCCCCCCCC(C(=O)OC)C(CCCCCCCCCCCCCCCC)C(=O)OC.
What is the InChIKey of dimethyl 2,3-dihexadecylbutanedioate?
The InChIKey is VXMVQRDDICAMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37(39)41-3)36(38(40)42-4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h35-36H,5-34H2,1-4H3.
What are the key properties of dimethyl 2,3-dihexadecylbutanedioate?
dimethyl 2,3-dihexadecylbutanedioate has a molecular weight of 595.01 g/mol, XLogP of 12.31, 33 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,3-dihexadecylbutanedioate is sourced from PubChem (CID 141293335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).