4-(ethoxymethyl)-10-formyl-1,7-dimethyl-6-oxo-3,9-dipentoxybenzo[b][1,4]benzodioxepine-2-carboxylic acid

C30H38O9 — CID 142792751

IUPAC4-(ethoxymethyl)-10-formyl-1,7-dimethyl-6-oxo-3,9-dipentoxybenzo[b][1,4]benzodioxepine-2-carboxylic acid
SMILESCCCCCOc1cc(C)c2c(c1C=O)Oc1c(C)c(C(=O)O)c(OCCCCC)c(COCC)c1OC2=O
InChIInChI=1S/C30H38O9/c1-6-9-11-13-36-22-15-18(4)23-27(20(22)16-31)38-25-19(5)24(29(32)33)26(37-14-12-10-7-2)21(17-35-8-3)28(25)39-30(23)34/h15-16H,6-14,17H2,1-5H3,(H,32,33)
InChIKeyKFRFSUXXSJEVLQ-UHFFFAOYSA-N
MW542.63 g/mol
LogP6.81
Rot. Bonds15

About 4-(ethoxymethyl)-10-formyl-1,7-dimethyl-6-oxo-3,9-dipentoxybenzo[b][1,4]benzodioxepine-2-carboxylic acid

4-(ethoxymethyl)-10-formyl-1,7-dimethyl-6-oxo-3,9-dipentoxybenzo[b][1,4]benzodioxepine-2-carboxylic acid (PubChem CID 142792751) has the molecular formula C30H38O9 and a molecular weight of 542.63 g/mol. Its IUPAC name is 4-(ethoxymethyl)-10-formyl-1,7-dimethyl-6-oxo-3,9-dipentoxybenzo[b][1,4]benzodioxepine-2-carboxylic acid.

Molecular Properties

Compound Name4-(ethoxymethyl)-10-formyl-1,7-dimethyl-6-oxo-3,9-dipentoxybenzo[b][1,4]benzodioxepine-2-carboxylic acid
PubChem CID142792751
Molecular FormulaC30H38O9
Molecular Weight542.63 g/mol
Exact Mass542.25
IUPAC Name4-(ethoxymethyl)-10-formyl-1,7-dimethyl-6-oxo-3,9-dipentoxybenzo[b][1,4]benzodioxepine-2-carboxylic acid
SMILESCCCCCOc1cc(C)c2c(c1C=O)Oc1c(C)c(C(=O)O)c(OCCCCC)c(COCC)c1OC2=O
InChIInChI=1S/C30H38O9/c1-6-9-11-13-36-22-15-18(4)23-27(20(22)16-31)38-25-19(5)24(29(32)33)26(37-14-12-10-7-2)21(17-35-8-3)28(25)39-30(23)34/h15-16H,6-14,17H2,1-5H3,(H,32,33)
InChIKeyKFRFSUXXSJEVLQ-UHFFFAOYSA-N
XLogP6.81
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.63
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(ethoxymethyl)-1,2,3,7,9-pentamethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
CID 59402400
10-formyl-4-[(3-formyl-2,4-dihydroxy-5-methoxycarbonyl-6-methylphenyl)methyl]-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid
CID 156582344
10-(butoxymethyl)-3,9-dihydroxy-1,4,7-trimethylbenzo[b][1,4]benzodioxepin-6-one
CID 139590087
2,5-dibutoxy-3,6-dimethylphenol
CID 90435242
3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089
3,4-dibutyl-2-hexoxy-5,6-dihydroxybenzoic acid
CID 87859140
3-chloro-2,5-dimethyl-6-propoxybenzoic acid
CID 82266755
azane;2-dodecyl-6-ethyl-4-hexoxy-3,5-dimethylbenzoic acid
CID 172783820
4-heptadecoxy-3,5-dimethylbenzenesulfonic acid
CID 87685149
2,5-dibutoxy-4-carboxy-3,6-dimethylbenzoate
CID 58835602
4-heptoxy-3,5-dimethylbenzenesulfonic acid
CID 87685895
2,4-bis(ethoxymethoxy)-6-methylbenzaldehyde;3-chloro-4,6-bis(ethoxymethoxy)-2-methylbenzoic acid
CID 160796245

Frequently Asked Questions

What is the IUPAC name of 4-(ethoxymethyl)-10-formyl-1,7-dimethyl-6-oxo-3,9-dipentoxybenzo[b][1,4]benzodioxepine-2-carboxylic acid?
The IUPAC name of 4-(ethoxymethyl)-10-formyl-1,7-dimethyl-6-oxo-3,9-dipentoxybenzo[b][1,4]benzodioxepine-2-carboxylic acid (CID 142792751) is 4-(ethoxymethyl)-10-formyl-1,7-dimethyl-6-oxo-3,9-dipentoxybenzo[b][1,4]benzodioxepine-2-carboxylic acid.
What is the SMILES notation for 4-(ethoxymethyl)-10-formyl-1,7-dimethyl-6-oxo-3,9-dipentoxybenzo[b][1,4]benzodioxepine-2-carboxylic acid?
The canonical SMILES for 4-(ethoxymethyl)-10-formyl-1,7-dimethyl-6-oxo-3,9-dipentoxybenzo[b][1,4]benzodioxepine-2-carboxylic acid is CCCCCOc1cc(C)c2c(c1C=O)Oc1c(C)c(C(=O)O)c(OCCCCC)c(COCC)c1OC2=O.
What is the InChIKey of 4-(ethoxymethyl)-10-formyl-1,7-dimethyl-6-oxo-3,9-dipentoxybenzo[b][1,4]benzodioxepine-2-carboxylic acid?
The InChIKey is KFRFSUXXSJEVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O9/c1-6-9-11-13-36-22-15-18(4)23-27(20(22)16-31)38-25-19(5)24(29(32)33)26(37-14-12-10-7-2)21(17-35-8-3)28(25)39-30(23)34/h15-16H,6-14,17H2,1-5H3,(H,32,33).
What are the key properties of 4-(ethoxymethyl)-10-formyl-1,7-dimethyl-6-oxo-3,9-dipentoxybenzo[b][1,4]benzodioxepine-2-carboxylic acid?
4-(ethoxymethyl)-10-formyl-1,7-dimethyl-6-oxo-3,9-dipentoxybenzo[b][1,4]benzodioxepine-2-carboxylic acid has a molecular weight of 542.63 g/mol, XLogP of 6.81, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethoxymethyl)-10-formyl-1,7-dimethyl-6-oxo-3,9-dipentoxybenzo[b][1,4]benzodioxepine-2-carboxylic acid is sourced from PubChem (CID 142792751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).