CID 68629220

C25H32NaO3 — CID 68629220

IUPAC—
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCC2=CCCC3(CCCCCC3)C2)cc1.[Na]
InChIInChI=1S/C25H32O3.Na/c1-2-8-22(17-24(26)27)21-10-12-23(13-11-21)28-19-20-9-7-16-25(18-20)14-5-3-4-6-15-25;/h9-13,22H,3-7,14-19H2,1H3,(H,26,27);/t22-;/m0./s1
InChIKeyXMTLKLOIBYUYDM-FTBISJDPSA-N
MW403.52 g/mol
LogP5.72
Rot. Bonds6

About CID 68629220

CID 68629220 (PubChem CID 68629220) has the molecular formula C25H32NaO3 and a molecular weight of 403.52 g/mol.

Molecular Properties

Compound NameCID 68629220
PubChem CID68629220
Molecular FormulaC25H32NaO3
Molecular Weight403.52 g/mol
Exact Mass403.22
IUPAC Name—
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCC2=CCCC3(CCCCCC3)C2)cc1.[Na]
InChIInChI=1S/C25H32O3.Na/c1-2-8-22(17-24(26)27)21-10-12-23(13-11-21)28-19-20-9-7-16-25(18-20)14-5-3-4-6-15-25;/h9-13,22H,3-7,14-19H2,1H3,(H,26,27);/t22-;/m0./s1
InChIKeyXMTLKLOIBYUYDM-FTBISJDPSA-N
XLogP5.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.52
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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sodium;hydride;(3S)-3-[4-(spiro[4.5]decan-9-ylmethoxy)phenyl]hex-4-ynoic acid
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(3R)-3-[4-(2,2-dimethylpropoxy)phenyl]hex-4-ynoic acid
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3-[4-[[3-(3-hydroxybutyl)cyclohexen-1-yl]methoxy]phenyl]hex-4-ynoic acid
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(3S)-3-(4-hydroxyphenyl)hex-4-ynoic acid
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Frequently Asked Questions

What is the IUPAC name of CID 68629220?
The IUPAC name of CID 68629220 (CID 68629220) is not available.
What is the SMILES notation for CID 68629220?
The canonical SMILES for CID 68629220 is CC#C[C@@H](CC(=O)O)c1ccc(OCC2=CCCC3(CCCCCC3)C2)cc1.[Na].
What is the InChIKey of CID 68629220?
The InChIKey is XMTLKLOIBYUYDM-FTBISJDPSA-N. The full InChI is InChI=1S/C25H32O3.Na/c1-2-8-22(17-24(26)27)21-10-12-23(13-11-21)28-19-20-9-7-16-25(18-20)14-5-3-4-6-15-25;/h9-13,22H,3-7,14-19H2,1H3,(H,26,27);/t22-;/m0./s1.
What are the key properties of CID 68629220?
CID 68629220 has a molecular weight of 403.52 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 68629220 is sourced from PubChem (CID 68629220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).