CID 87764035

C16H30NaO4 — CID 87764035

IUPAC—
SMILESCCCCCCCCCCCCC(CC(=O)O)C(=O)O.[Na]
InChIInChI=1S/C16H30O4.Na/c1-2-3-4-5-6-7-8-9-10-11-12-14(16(19)20)13-15(17)18;/h14H,2-13H2,1H3,(H,17,18)(H,19,20);
InChIKeyYGTWUHUFDPXAIG-UHFFFAOYSA-N
MW309.40 g/mol
LogP4.09
Rot. Bonds14

About CID 87764035

CID 87764035 (PubChem CID 87764035) has the molecular formula C16H30NaO4 and a molecular weight of 309.40 g/mol.

Molecular Properties

Compound NameCID 87764035
PubChem CID87764035
Molecular FormulaC16H30NaO4
Molecular Weight309.40 g/mol
Exact Mass309.20
IUPAC Name—
SMILESCCCCCCCCCCCCC(CC(=O)O)C(=O)O.[Na]
InChIInChI=1S/C16H30O4.Na/c1-2-3-4-5-6-7-8-9-10-11-12-14(16(19)20)13-15(17)18;/h14H,2-13H2,1H3,(H,17,18)(H,19,20);
InChIKeyYGTWUHUFDPXAIG-UHFFFAOYSA-N
XLogP4.09
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 54.09
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
2-hexadecylbutanedioic acid;octadecane
CID 174480572
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 CID 87764035?
The IUPAC name of CID 87764035 (CID 87764035) is not available.
What is the SMILES notation for CID 87764035?
The canonical SMILES for CID 87764035 is CCCCCCCCCCCCC(CC(=O)O)C(=O)O.[Na].
What is the InChIKey of CID 87764035?
The InChIKey is YGTWUHUFDPXAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4.Na/c1-2-3-4-5-6-7-8-9-10-11-12-14(16(19)20)13-15(17)18;/h14H,2-13H2,1H3,(H,17,18)(H,19,20);.
What are the key properties of CID 87764035?
CID 87764035 has a molecular weight of 309.40 g/mol, XLogP of 4.09, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87764035 is sourced from PubChem (CID 87764035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).