propyl 5-[6-methoxy-1-(3-methyl-4-propoxy-5-propoxycarbonylphenyl)-6-oxohex-1-enyl]-3-methyl-2-propoxybenzoate

C35H48O8 — CID 3009425

IUPACpropyl 5-[6-methoxy-1-(3-methyl-4-propoxy-5-propoxycarbonylphenyl)-6-oxohex-1-enyl]-3-methyl-2-propoxybenzoate
SMILESCCCOC(=O)c1cc(C(=CCCCC(=O)OC)c2cc(C)c(OCCC)c(C(=O)OCCC)c2)cc(C)c1OCCC
InChIInChI=1S/C35H48O8/c1-8-16-40-32-24(5)20-26(22-29(32)34(37)42-18-10-3)28(14-12-13-15-31(36)39-7)27-21-25(6)33(41-17-9-2)30(23-27)35(38)43-19-11-4/h14,20-23H,8-13,15-19H2,1-7H3
InChIKeyKHWXQIIVXIJOCH-UHFFFAOYSA-N
MW596.76 g/mol
LogP7.79
Rot. Bonds18

About propyl 5-[6-methoxy-1-(3-methyl-4-propoxy-5-propoxycarbonylphenyl)-6-oxohex-1-enyl]-3-methyl-2-propoxybenzoate

propyl 5-[6-methoxy-1-(3-methyl-4-propoxy-5-propoxycarbonylphenyl)-6-oxohex-1-enyl]-3-methyl-2-propoxybenzoate (PubChem CID 3009425) has the molecular formula C35H48O8 and a molecular weight of 596.76 g/mol. Its IUPAC name is propyl 5-[6-methoxy-1-(3-methyl-4-propoxy-5-propoxycarbonylphenyl)-6-oxohex-1-enyl]-3-methyl-2-propoxybenzoate.

Molecular Properties

Compound Namepropyl 5-[6-methoxy-1-(3-methyl-4-propoxy-5-propoxycarbonylphenyl)-6-oxohex-1-enyl]-3-methyl-2-propoxybenzoate
PubChem CID3009425
Molecular FormulaC35H48O8
Molecular Weight596.76 g/mol
Exact Mass596.33
IUPAC Namepropyl 5-[6-methoxy-1-(3-methyl-4-propoxy-5-propoxycarbonylphenyl)-6-oxohex-1-enyl]-3-methyl-2-propoxybenzoate
SMILESCCCOC(=O)c1cc(C(=CCCCC(=O)OC)c2cc(C)c(OCCC)c(C(=O)OCCC)c2)cc(C)c1OCCC
InChIInChI=1S/C35H48O8/c1-8-16-40-32-24(5)20-26(22-29(32)34(37)42-18-10-3)28(14-12-13-15-31(36)39-7)27-21-25(6)33(41-17-9-2)30(23-27)35(38)43-19-11-4/h14,20-23H,8-13,15-19H2,1-7H3
InChIKeyKHWXQIIVXIJOCH-UHFFFAOYSA-N
XLogP7.79
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.76
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze propyl 5-[6-methoxy-1-(3-methyl-4-propoxy-5-propoxycarbonylphenyl)-6-oxohex-1-enyl]-3-methyl-2-propoxybenzoate with MolForge

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Related Compounds

methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-propoxyhex-1-enyl]-3-methylbenzoate
CID 503124
methyl 5-[(Z)-1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate
CID 5327756
methyl 6,6-bis[4-methoxy-3-(2-methoxy-2-oxoethyl)-5-methylphenyl]hex-5-enoate
CID 71045943
methyl 5-[(E)-1-(5-chloro-2-methoxyphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate
CID 6482040
methyl 5-(3,5-dimethyl-2-propoxyphenyl)-5-oxopentanoate
CID 82551916
methyl 3-chloro-5-[1-(3-chloro-5-methoxycarbonyl-4-methylphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methylbenzoate
CID 20590802
methyl 3-chloro-5-[1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate
CID 69226826
methyl 4-(4-formyl-2,6-dimethylphenoxy)butanoate
CID 43378050
methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-methylsulfanyl-6-oxohex-1-enyl]-2-methoxybenzoate
CID 503137
methyl 3-(4-butoxy-3,5-dimethylphenyl)-3-oxopropanoate
CID 71097490
dimethyl pentanedioate;dipropyl butanedioate
CID 174797581
methyl 8,8-diphenyloct-7-enoate
CID 13104337

Frequently Asked Questions

What is the IUPAC name of propyl 5-[6-methoxy-1-(3-methyl-4-propoxy-5-propoxycarbonylphenyl)-6-oxohex-1-enyl]-3-methyl-2-propoxybenzoate?
The IUPAC name of propyl 5-[6-methoxy-1-(3-methyl-4-propoxy-5-propoxycarbonylphenyl)-6-oxohex-1-enyl]-3-methyl-2-propoxybenzoate (CID 3009425) is propyl 5-[6-methoxy-1-(3-methyl-4-propoxy-5-propoxycarbonylphenyl)-6-oxohex-1-enyl]-3-methyl-2-propoxybenzoate.
What is the SMILES notation for propyl 5-[6-methoxy-1-(3-methyl-4-propoxy-5-propoxycarbonylphenyl)-6-oxohex-1-enyl]-3-methyl-2-propoxybenzoate?
The canonical SMILES for propyl 5-[6-methoxy-1-(3-methyl-4-propoxy-5-propoxycarbonylphenyl)-6-oxohex-1-enyl]-3-methyl-2-propoxybenzoate is CCCOC(=O)c1cc(C(=CCCCC(=O)OC)c2cc(C)c(OCCC)c(C(=O)OCCC)c2)cc(C)c1OCCC.
What is the InChIKey of propyl 5-[6-methoxy-1-(3-methyl-4-propoxy-5-propoxycarbonylphenyl)-6-oxohex-1-enyl]-3-methyl-2-propoxybenzoate?
The InChIKey is KHWXQIIVXIJOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48O8/c1-8-16-40-32-24(5)20-26(22-29(32)34(37)42-18-10-3)28(14-12-13-15-31(36)39-7)27-21-25(6)33(41-17-9-2)30(23-27)35(38)43-19-11-4/h14,20-23H,8-13,15-19H2,1-7H3.
What are the key properties of propyl 5-[6-methoxy-1-(3-methyl-4-propoxy-5-propoxycarbonylphenyl)-6-oxohex-1-enyl]-3-methyl-2-propoxybenzoate?
propyl 5-[6-methoxy-1-(3-methyl-4-propoxy-5-propoxycarbonylphenyl)-6-oxohex-1-enyl]-3-methyl-2-propoxybenzoate has a molecular weight of 596.76 g/mol, XLogP of 7.79, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-[6-methoxy-1-(3-methyl-4-propoxy-5-propoxycarbonylphenyl)-6-oxohex-1-enyl]-3-methyl-2-propoxybenzoate is sourced from PubChem (CID 3009425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).