dichloromethane;propan-2-yl 5-tetradecoxyfuran-2-carboxylate;5-tetradecoxyfuran-2-carboxylic acid

C42H72Cl2O8 — CID 157100187

IUPACdichloromethane;propan-2-yl 5-tetradecoxyfuran-2-carboxylate;5-tetradecoxyfuran-2-carboxylic acid
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)O)o1.CCCCCCCCCCCCCCOc1ccc(C(=O)OC(C)C)o1.ClCCl
InChIInChI=1S/C22H38O4.C19H32O4.CH2Cl2/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-24-21-17-16-20(26-21)22(23)25-19(2)3;1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-18-15-14-17(23-18)19(20)21;2-1-3/h16-17,19H,4-15,18H2,1-3H3;14-15H,2-13,16H2,1H3,(H,20,21);1H2
InChIKeyAFRDGZIAKWXZKF-UHFFFAOYSA-N
MW775.94 g/mol
LogP14.40
Rot. Bonds31

About dichloromethane;propan-2-yl 5-tetradecoxyfuran-2-carboxylate;5-tetradecoxyfuran-2-carboxylic acid

dichloromethane;propan-2-yl 5-tetradecoxyfuran-2-carboxylate;5-tetradecoxyfuran-2-carboxylic acid (PubChem CID 157100187) has the molecular formula C42H72Cl2O8 and a molecular weight of 775.94 g/mol. Its IUPAC name is dichloromethane;propan-2-yl 5-tetradecoxyfuran-2-carboxylate;5-tetradecoxyfuran-2-carboxylic acid.

Molecular Properties

Compound Namedichloromethane;propan-2-yl 5-tetradecoxyfuran-2-carboxylate;5-tetradecoxyfuran-2-carboxylic acid
PubChem CID157100187
Molecular FormulaC42H72Cl2O8
Molecular Weight775.94 g/mol
Exact Mass774.46
IUPAC Namedichloromethane;propan-2-yl 5-tetradecoxyfuran-2-carboxylate;5-tetradecoxyfuran-2-carboxylic acid
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)O)o1.CCCCCCCCCCCCCCOc1ccc(C(=O)OC(C)C)o1.ClCCl
InChIInChI=1S/C22H38O4.C19H32O4.CH2Cl2/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-24-21-17-16-20(26-21)22(23)25-19(2)3;1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-18-15-14-17(23-18)19(20)21;2-1-3/h16-17,19H,4-15,18H2,1-3H3;14-15H,2-13,16H2,1H3,(H,20,21);1H2
InChIKeyAFRDGZIAKWXZKF-UHFFFAOYSA-N
XLogP14.40
TPSA108.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds31
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.94
LogP ≤ 514.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

sodium;hydride;5-tetradecoxyfuran-2-carboxylic acid
CID 173446967
1-(diethylamino)ethyl 5-hexadecoxyfuran-2-carboxylate
CID 70610212
1-(5-decoxyfuran-2-yl)ethanone
CID 22152433
5-(2-propan-2-yloxyethoxy)furan-2-carboxylic acid
CID 62205827
sodium 5-tetradecoxyfuran-2-carboxylate
CID 70609100
2,3-dihydroxypropyl 5-tetradecoxyfuran-2-carboxylate
CID 169131554
5-undec-10-enoxyfuran-2-carboxylic acid
CID 21327076
1-(5-pentadec-9-enoxyfuran-2-yl)ethanone
CID 54484583
5-(3-methoxypropoxy)furan-2-carboxylic acid
CID 62206697
5-(2-ethoxyethoxy)furan-2-carboxylic acid
CID 62205469
5-(2-hydroxyethoxy)furan-2-carboxylic acid
CID 62206874
5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]furan-2-carboxylic acid
CID 104560434

Frequently Asked Questions

What is the IUPAC name of dichloromethane;propan-2-yl 5-tetradecoxyfuran-2-carboxylate;5-tetradecoxyfuran-2-carboxylic acid?
The IUPAC name of dichloromethane;propan-2-yl 5-tetradecoxyfuran-2-carboxylate;5-tetradecoxyfuran-2-carboxylic acid (CID 157100187) is dichloromethane;propan-2-yl 5-tetradecoxyfuran-2-carboxylate;5-tetradecoxyfuran-2-carboxylic acid.
What is the SMILES notation for dichloromethane;propan-2-yl 5-tetradecoxyfuran-2-carboxylate;5-tetradecoxyfuran-2-carboxylic acid?
The canonical SMILES for dichloromethane;propan-2-yl 5-tetradecoxyfuran-2-carboxylate;5-tetradecoxyfuran-2-carboxylic acid is CCCCCCCCCCCCCCOc1ccc(C(=O)O)o1.CCCCCCCCCCCCCCOc1ccc(C(=O)OC(C)C)o1.ClCCl.
What is the InChIKey of dichloromethane;propan-2-yl 5-tetradecoxyfuran-2-carboxylate;5-tetradecoxyfuran-2-carboxylic acid?
The InChIKey is AFRDGZIAKWXZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O4.C19H32O4.CH2Cl2/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-24-21-17-16-20(26-21)22(23)25-19(2)3;1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-18-15-14-17(23-18)19(20)21;2-1-3/h16-17,19H,4-15,18H2,1-3H3;14-15H,2-13,16H2,1H3,(H,20,21);1H2.
What are the key properties of dichloromethane;propan-2-yl 5-tetradecoxyfuran-2-carboxylate;5-tetradecoxyfuran-2-carboxylic acid?
dichloromethane;propan-2-yl 5-tetradecoxyfuran-2-carboxylate;5-tetradecoxyfuran-2-carboxylic acid has a molecular weight of 775.94 g/mol, XLogP of 14.40, 31 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;propan-2-yl 5-tetradecoxyfuran-2-carboxylate;5-tetradecoxyfuran-2-carboxylic acid is sourced from PubChem (CID 157100187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).