2-hexadecylbutanedioic acid;octadecane

C38H76O4 — CID 174480572

IUPAC2-hexadecylbutanedioic acid;octadecane
SMILESCCCCCCCCCCCCCCCCC(CC(=O)O)C(=O)O.CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C20H38O4.C18H38/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(23)24)17-19(21)22;1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h18H,2-17H2,1H3,(H,21,22)(H,23,24);3-18H2,1-2H3
InChIKeyLXMFVUBUTHVJCL-UHFFFAOYSA-N
MW597.02 g/mol
LogP13.30
Rot. Bonds33

About 2-hexadecylbutanedioic acid;octadecane

2-hexadecylbutanedioic acid;octadecane (PubChem CID 174480572) has the molecular formula C38H76O4 and a molecular weight of 597.02 g/mol. Its IUPAC name is 2-hexadecylbutanedioic acid;octadecane.

Molecular Properties

Compound Name2-hexadecylbutanedioic acid;octadecane
PubChem CID174480572
Molecular FormulaC38H76O4
Molecular Weight597.02 g/mol
Exact Mass596.57
IUPAC Name2-hexadecylbutanedioic acid;octadecane
SMILESCCCCCCCCCCCCCCCCC(CC(=O)O)C(=O)O.CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C20H38O4.C18H38/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(23)24)17-19(21)22;1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h18H,2-17H2,1H3,(H,21,22)(H,23,24);3-18H2,1-2H3
InChIKeyLXMFVUBUTHVJCL-UHFFFAOYSA-N
XLogP13.30
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.02
LogP ≤ 513.30
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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Related Compounds

(2R)-2-dodecylbutanedioic acid
CID 98461760
CID 87764035
CID 87764035
2-dodecylbutanedioic acid;propan-2-ol
CID 88833990
2-(7-methylpentadecyl)butanedioic acid
CID 141435269
2-(9-ethyltetradecyl)butanedioic acid
CID 174907381
CID 6335534
CID 6335534
2-dodec-6-enylbutanedioic acid
CID 174779156
2-[(E)-dodec-5-enyl]butanedioic acid
CID 101277904
nonane-1,2,8,9-tetracarboxylic acid
CID 139878415
(2S)-2-heptyldecanoic acid
CID 171991627
2-dodecyloctacosanoic acid
CID 90897371
2-pentyldodecanoic acid
CID 18521426

Frequently Asked Questions

What is the IUPAC name of 2-hexadecylbutanedioic acid;octadecane?
The IUPAC name of 2-hexadecylbutanedioic acid;octadecane (CID 174480572) is 2-hexadecylbutanedioic acid;octadecane.
What is the SMILES notation for 2-hexadecylbutanedioic acid;octadecane?
The canonical SMILES for 2-hexadecylbutanedioic acid;octadecane is CCCCCCCCCCCCCCCCC(CC(=O)O)C(=O)O.CCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-hexadecylbutanedioic acid;octadecane?
The InChIKey is LXMFVUBUTHVJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4.C18H38/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(23)24)17-19(21)22;1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h18H,2-17H2,1H3,(H,21,22)(H,23,24);3-18H2,1-2H3.
What are the key properties of 2-hexadecylbutanedioic acid;octadecane?
2-hexadecylbutanedioic acid;octadecane has a molecular weight of 597.02 g/mol, XLogP of 13.30, 33 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecylbutanedioic acid;octadecane is sourced from PubChem (CID 174480572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).