2,5-dipentoxyterephthalic acid;dihydrochloride

C18H28Cl2O6 — CID 70289838

IUPAC2,5-dipentoxyterephthalic acid;dihydrochloride
SMILESCCCCCOc1cc(C(=O)O)c(OCCCCC)cc1C(=O)O.Cl.Cl
InChIInChI=1S/C18H26O6.2ClH/c1-3-5-7-9-23-15-11-14(18(21)22)16(12-13(15)17(19)20)24-10-8-6-4-2;;/h11-12H,3-10H2,1-2H3,(H,19,20)(H,21,22);2*1H
InChIKeyNWYZIVIKVKLBBY-UHFFFAOYSA-N
MW411.32 g/mol
LogP5.06
Rot. Bonds12

About 2,5-dipentoxyterephthalic acid;dihydrochloride

2,5-dipentoxyterephthalic acid;dihydrochloride (PubChem CID 70289838) has the molecular formula C18H28Cl2O6 and a molecular weight of 411.32 g/mol. Its IUPAC name is 2,5-dipentoxyterephthalic acid;dihydrochloride.

Molecular Properties

Compound Name2,5-dipentoxyterephthalic acid;dihydrochloride
PubChem CID70289838
Molecular FormulaC18H28Cl2O6
Molecular Weight411.32 g/mol
Exact Mass410.13
IUPAC Name2,5-dipentoxyterephthalic acid;dihydrochloride
SMILESCCCCCOc1cc(C(=O)O)c(OCCCCC)cc1C(=O)O.Cl.Cl
InChIInChI=1S/C18H26O6.2ClH/c1-3-5-7-9-23-15-11-14(18(21)22)16(12-13(15)17(19)20)24-10-8-6-4-2;;/h11-12H,3-10H2,1-2H3,(H,19,20)(H,21,22);2*1H
InChIKeyNWYZIVIKVKLBBY-UHFFFAOYSA-N
XLogP5.06
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.32
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
CID 101148089
2-pentoxyterephthalic acid
CID 86182031
2,5-didodecoxybenzoic acid
CID 168826367
2-octadecoxyterephthalic acid
CID 142668937
4-decoxy-2-hexoxybenzoic acid
CID 141156533
1-(4-acetyl-2,5-dihexadecoxyphenyl)ethanone
CID 101035610
2-pentoxybenzoic acid;hydrochloride
CID 70416265
2-amino-4-methoxy-5-pentoxybenzoic acid
CID 43380063
5-iodo-2-pentoxybenzoic acid
CID 82996012
2-bromo-5-butoxy-4-methylbenzoic acid
CID 170777725
2-hexadecoxy-4-hydroxybenzoic acid
CID 102239307
5-methyl-2-nonoxybenzoic acid
CID 63463067

Frequently Asked Questions

What is the IUPAC name of 2,5-dipentoxyterephthalic acid;dihydrochloride?
The IUPAC name of 2,5-dipentoxyterephthalic acid;dihydrochloride (CID 70289838) is 2,5-dipentoxyterephthalic acid;dihydrochloride.
What is the SMILES notation for 2,5-dipentoxyterephthalic acid;dihydrochloride?
The canonical SMILES for 2,5-dipentoxyterephthalic acid;dihydrochloride is CCCCCOc1cc(C(=O)O)c(OCCCCC)cc1C(=O)O.Cl.Cl.
What is the InChIKey of 2,5-dipentoxyterephthalic acid;dihydrochloride?
The InChIKey is NWYZIVIKVKLBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O6.2ClH/c1-3-5-7-9-23-15-11-14(18(21)22)16(12-13(15)17(19)20)24-10-8-6-4-2;;/h11-12H,3-10H2,1-2H3,(H,19,20)(H,21,22);2*1H.
What are the key properties of 2,5-dipentoxyterephthalic acid;dihydrochloride?
2,5-dipentoxyterephthalic acid;dihydrochloride has a molecular weight of 411.32 g/mol, XLogP of 5.06, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dipentoxyterephthalic acid;dihydrochloride is sourced from PubChem (CID 70289838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).