1-O-(4-chloro-3-methylphenyl) 4-O-pent-4-en-2-yl butanedioate

C16H19ClO4 — CID 91695184

IUPAC1-O-(4-chloro-3-methylphenyl) 4-O-pent-4-en-2-yl butanedioate
SMILESC=CCC(C)OC(=O)CCC(=O)Oc1ccc(Cl)c(C)c1
InChIInChI=1S/C16H19ClO4/c1-4-5-12(3)20-15(18)8-9-16(19)21-13-6-7-14(17)11(2)10-13/h4,6-7,10,12H,1,5,8-9H2,2-3H3
InChIKeyKGHVXEJBUKAHJP-UHFFFAOYSA-N
MW310.78 g/mol
LogP3.84
Rot. Bonds7

About 1-O-(4-chloro-3-methylphenyl) 4-O-pent-4-en-2-yl butanedioate

1-O-(4-chloro-3-methylphenyl) 4-O-pent-4-en-2-yl butanedioate (PubChem CID 91695184) has the molecular formula C16H19ClO4 and a molecular weight of 310.78 g/mol. Its IUPAC name is 1-O-(4-chloro-3-methylphenyl) 4-O-pent-4-en-2-yl butanedioate.

Molecular Properties

Compound Name1-O-(4-chloro-3-methylphenyl) 4-O-pent-4-en-2-yl butanedioate
PubChem CID91695184
Molecular FormulaC16H19ClO4
Molecular Weight310.78 g/mol
Exact Mass310.10
IUPAC Name1-O-(4-chloro-3-methylphenyl) 4-O-pent-4-en-2-yl butanedioate
SMILESC=CCC(C)OC(=O)CCC(=O)Oc1ccc(Cl)c(C)c1
InChIInChI=1S/C16H19ClO4/c1-4-5-12(3)20-15(18)8-9-16(19)21-13-6-7-14(17)11(2)10-13/h4,6-7,10,12H,1,5,8-9H2,2-3H3
InChIKeyKGHVXEJBUKAHJP-UHFFFAOYSA-N
XLogP3.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-(4-chloro-3-methylphenyl) 4-O-octan-2-yl butanedioate
CID 91717731
1-O-(3-chlorophenyl) 5-O-pent-4-en-2-yl pentanedioate
CID 91709173
1-O-(4-chloro-3-methylphenyl) 5-O-octan-2-yl pentanedioate
CID 91708015
1-O-(4-chloro-3-methylphenyl) 4-O-[4-chloro-3-(trifluoromethyl)phenyl] butanedioate
CID 118592961
4-O-(4-chloro-2-methoxyphenyl) 1-O-(4-chloro-3-methylphenyl) butanedioate
CID 91736040
6-O-(4-chloro-3-methylphenyl) 1-O-propyl hexanedioate
CID 91704904
pent-4-en-2-yl 4-chloro-4-oxobutanoate
CID 91710630
(4-chloro-3-methylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 700512
(4-chloro-3-methylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate
CID 2072433
(4-chloro-3-methylphenyl) 3-(4-methoxyphenyl)propanoate
CID 19221088
4-O-(4-chloro-3-methylphenyl) 1-O-(2,2,3,3,3-pentafluoropropyl) butanedioate
CID 91717851
6-O-(4-chloro-3-methylphenyl) 1-O-pentyl hexanedioate
CID 91713910

Frequently Asked Questions

What is the IUPAC name of 1-O-(4-chloro-3-methylphenyl) 4-O-pent-4-en-2-yl butanedioate?
The IUPAC name of 1-O-(4-chloro-3-methylphenyl) 4-O-pent-4-en-2-yl butanedioate (CID 91695184) is 1-O-(4-chloro-3-methylphenyl) 4-O-pent-4-en-2-yl butanedioate.
What is the SMILES notation for 1-O-(4-chloro-3-methylphenyl) 4-O-pent-4-en-2-yl butanedioate?
The canonical SMILES for 1-O-(4-chloro-3-methylphenyl) 4-O-pent-4-en-2-yl butanedioate is C=CCC(C)OC(=O)CCC(=O)Oc1ccc(Cl)c(C)c1.
What is the InChIKey of 1-O-(4-chloro-3-methylphenyl) 4-O-pent-4-en-2-yl butanedioate?
The InChIKey is KGHVXEJBUKAHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO4/c1-4-5-12(3)20-15(18)8-9-16(19)21-13-6-7-14(17)11(2)10-13/h4,6-7,10,12H,1,5,8-9H2,2-3H3.
What are the key properties of 1-O-(4-chloro-3-methylphenyl) 4-O-pent-4-en-2-yl butanedioate?
1-O-(4-chloro-3-methylphenyl) 4-O-pent-4-en-2-yl butanedioate has a molecular weight of 310.78 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-chloro-3-methylphenyl) 4-O-pent-4-en-2-yl butanedioate is sourced from PubChem (CID 91695184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).