calcium;2-hexadecoxybenzoic acid;hydride

C23H40CaO3 — CID 173426862

IUPACcalcium;2-hexadecoxybenzoic acid;hydride
SMILESCCCCCCCCCCCCCCCCOc1ccccc1C(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C23H38O3.Ca.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-26-22-19-16-15-18-21(22)23(24)25;;;/h15-16,18-19H,2-14,17,20H2,1H3,(H,24,25);;;/q;+2;2*-1
InChIKeyLIMMMJCOGXHUMD-UHFFFAOYSA-N
MW404.65 g/mol
LogP7.09
Rot. Bonds17

About calcium;2-hexadecoxybenzoic acid;hydride

calcium;2-hexadecoxybenzoic acid;hydride (PubChem CID 173426862) has the molecular formula C23H40CaO3 and a molecular weight of 404.65 g/mol. Its IUPAC name is calcium;2-hexadecoxybenzoic acid;hydride.

Molecular Properties

Compound Namecalcium;2-hexadecoxybenzoic acid;hydride
PubChem CID173426862
Molecular FormulaC23H40CaO3
Molecular Weight404.65 g/mol
Exact Mass404.26
IUPAC Namecalcium;2-hexadecoxybenzoic acid;hydride
SMILESCCCCCCCCCCCCCCCCOc1ccccc1C(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C23H38O3.Ca.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-26-22-19-16-15-18-21(22)23(24)25;;;/h15-16,18-19H,2-14,17,20H2,1H3,(H,24,25);;;/q;+2;2*-1
InChIKeyLIMMMJCOGXHUMD-UHFFFAOYSA-N
XLogP7.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.65
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-nonoxybenzoic acid;zinc
CID 70396181
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CID 87443191
2-pentoxybenzoic acid;hydrochloride
CID 70416265
2-(3-pentoxypropoxy)benzoic acid
CID 63074508
2-butoxybenzoic acid;carbonic acid
CID 137455653
2-(12-hexylsulfanyldodecoxy)benzoic acid
CID 139706112
2-(2-pentoxybenzoyl)oxybenzoic acid
CID 54855144
2-(2-heptoxyphenyl)benzoic acid
CID 70433575
2-(3-hydroxyhexadecoxy)benzoic acid
CID 139706137
3-hexoxy-2-methylbenzoic acid
CID 82826739
2-hydroxy-3-triacontoxybenzoic acid
CID 70421879
2-phenyl-3-tridecoxybenzoic acid
CID 70434237

Frequently Asked Questions

What is the IUPAC name of calcium;2-hexadecoxybenzoic acid;hydride?
The IUPAC name of calcium;2-hexadecoxybenzoic acid;hydride (CID 173426862) is calcium;2-hexadecoxybenzoic acid;hydride.
What is the SMILES notation for calcium;2-hexadecoxybenzoic acid;hydride?
The canonical SMILES for calcium;2-hexadecoxybenzoic acid;hydride is CCCCCCCCCCCCCCCCOc1ccccc1C(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;2-hexadecoxybenzoic acid;hydride?
The InChIKey is LIMMMJCOGXHUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O3.Ca.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-26-22-19-16-15-18-21(22)23(24)25;;;/h15-16,18-19H,2-14,17,20H2,1H3,(H,24,25);;;/q;+2;2*-1.
What are the key properties of calcium;2-hexadecoxybenzoic acid;hydride?
calcium;2-hexadecoxybenzoic acid;hydride has a molecular weight of 404.65 g/mol, XLogP of 7.09, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2-hexadecoxybenzoic acid;hydride is sourced from PubChem (CID 173426862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).