2-dodecylbutanedioic acid;propan-2-ol

C19H38O5 — CID 88833990

IUPAC2-dodecylbutanedioic acid;propan-2-ol
SMILESCC(C)O.CCCCCCCCCCCCC(CC(=O)O)C(=O)O
InChIInChI=1S/C16H30O4.C3H8O/c1-2-3-4-5-6-7-8-9-10-11-12-14(16(19)20)13-15(17)18;1-3(2)4/h14H,2-13H2,1H3,(H,17,18)(H,19,20);3-4H,1-2H3
InChIKeyVRLIFPQHWRRCDK-UHFFFAOYSA-N
MW346.51 g/mol
LogP4.86
Rot. Bonds14

About 2-dodecylbutanedioic acid;propan-2-ol

2-dodecylbutanedioic acid;propan-2-ol (PubChem CID 88833990) has the molecular formula C19H38O5 and a molecular weight of 346.51 g/mol. Its IUPAC name is 2-dodecylbutanedioic acid;propan-2-ol.

Molecular Properties

Compound Name2-dodecylbutanedioic acid;propan-2-ol
PubChem CID88833990
Molecular FormulaC19H38O5
Molecular Weight346.51 g/mol
Exact Mass346.27
IUPAC Name2-dodecylbutanedioic acid;propan-2-ol
SMILESCC(C)O.CCCCCCCCCCCCC(CC(=O)O)C(=O)O
InChIInChI=1S/C16H30O4.C3H8O/c1-2-3-4-5-6-7-8-9-10-11-12-14(16(19)20)13-15(17)18;1-3(2)4/h14H,2-13H2,1H3,(H,17,18)(H,19,20);3-4H,1-2H3
InChIKeyVRLIFPQHWRRCDK-UHFFFAOYSA-N
XLogP4.86
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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
2-hexadecylbutanedioic acid;octadecane
CID 174480572
CID 87764035
CID 87764035
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-dodecylbutanedioic acid;propan-2-ol?
The IUPAC name of 2-dodecylbutanedioic acid;propan-2-ol (CID 88833990) is 2-dodecylbutanedioic acid;propan-2-ol.
What is the SMILES notation for 2-dodecylbutanedioic acid;propan-2-ol?
The canonical SMILES for 2-dodecylbutanedioic acid;propan-2-ol is CC(C)O.CCCCCCCCCCCCC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-dodecylbutanedioic acid;propan-2-ol?
The InChIKey is VRLIFPQHWRRCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4.C3H8O/c1-2-3-4-5-6-7-8-9-10-11-12-14(16(19)20)13-15(17)18;1-3(2)4/h14H,2-13H2,1H3,(H,17,18)(H,19,20);3-4H,1-2H3.
What are the key properties of 2-dodecylbutanedioic acid;propan-2-ol?
2-dodecylbutanedioic acid;propan-2-ol has a molecular weight of 346.51 g/mol, XLogP of 4.86, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecylbutanedioic acid;propan-2-ol is sourced from PubChem (CID 88833990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).