7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate

C20H29ClO4 — CID 91712617

IUPAC7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate
SMILESCCCCCCCOC(=O)CCCCCC(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C20H29ClO4/c1-2-3-4-5-9-16-24-19(22)10-7-6-8-11-20(23)25-18-14-12-17(21)13-15-18/h12-15H,2-11,16H2,1H3
InChIKeyPKYDUJHIHFMBIC-UHFFFAOYSA-N
MW368.90 g/mol
LogP5.71
Rot. Bonds13

About 7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate

7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate (PubChem CID 91712617) has the molecular formula C20H29ClO4 and a molecular weight of 368.90 g/mol. Its IUPAC name is 7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate.

Molecular Properties

Compound Name7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate
PubChem CID91712617
Molecular FormulaC20H29ClO4
Molecular Weight368.90 g/mol
Exact Mass368.18
IUPAC Name7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate
SMILESCCCCCCCOC(=O)CCCCCC(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C20H29ClO4/c1-2-3-4-5-9-16-24-19(22)10-7-6-8-11-20(23)25-18-14-12-17(21)13-15-18/h12-15H,2-11,16H2,1H3
InChIKeyPKYDUJHIHFMBIC-UHFFFAOYSA-N
XLogP5.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.90
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

10-O-(4-chlorophenyl) 1-O-pentyl decanedioate
CID 91729238
6-O-(4-chlorophenyl) 1-O-pentyl hexanedioate
CID 91713543
6-O-(4-methoxyphenyl) 1-O-octyl hexanedioate
CID 91712340
1-O-octyl 10-O-(4-propan-2-ylphenyl) decanedioate
CID 91715578
6-O-phenyl 1-O-undecyl hexanedioate
CID 91713633
1-O-decyl 7-O-(3,4-dichlorophenyl) heptanedioate
CID 91718263
7-O-(3,4-dichlorophenyl) 1-O-pentyl heptanedioate
CID 91712685
(4-chlorophenyl) pentanoate
CID 532709
6-O-(4-tert-butylphenyl) 1-O-hexyl hexanedioate
CID 91715198
10-O-(3-chlorophenyl) 1-O-nonyl decanedioate
CID 91729529
10-O-(3-chlorophenyl) 1-O-octyl decanedioate
CID 91729484
2-(4-chlorophenoxy)ethyl hexanoate
CID 13257641

Frequently Asked Questions

What is the IUPAC name of 7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate?
The IUPAC name of 7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate (CID 91712617) is 7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate.
What is the SMILES notation for 7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate?
The canonical SMILES for 7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate is CCCCCCCOC(=O)CCCCCC(=O)Oc1ccc(Cl)cc1.
What is the InChIKey of 7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate?
The InChIKey is PKYDUJHIHFMBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClO4/c1-2-3-4-5-9-16-24-19(22)10-7-6-8-11-20(23)25-18-14-12-17(21)13-15-18/h12-15H,2-11,16H2,1H3.
What are the key properties of 7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate?
7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate has a molecular weight of 368.90 g/mol, XLogP of 5.71, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate is sourced from PubChem (CID 91712617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).