4-(1,2,3,4-tetramethoxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-ylidene)butanoic acid

C19H26O6 — CID 56992768

IUPAC4-(1,2,3,4-tetramethoxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-ylidene)butanoic acid
SMILESCOc1c2c(c(OC)c(OC)c1OC)CCC(=CCCC(=O)O)CC2
InChIInChI=1S/C19H26O6/c1-22-16-13-10-8-12(6-5-7-15(20)21)9-11-14(13)17(23-2)19(25-4)18(16)24-3/h6H,5,7-11H2,1-4H3,(H,20,21)
InChIKeyNIADDXTYFSPXQM-UHFFFAOYSA-N
MW350.41 g/mol
LogP3.39
Rot. Bonds7

About 4-(1,2,3,4-tetramethoxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-ylidene)butanoic acid

4-(1,2,3,4-tetramethoxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-ylidene)butanoic acid (PubChem CID 56992768) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is 4-(1,2,3,4-tetramethoxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-ylidene)butanoic acid.

Molecular Properties

Compound Name4-(1,2,3,4-tetramethoxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-ylidene)butanoic acid
PubChem CID56992768
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Name4-(1,2,3,4-tetramethoxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-ylidene)butanoic acid
SMILESCOc1c2c(c(OC)c(OC)c1OC)CCC(=CCCC(=O)O)CC2
InChIInChI=1S/C19H26O6/c1-22-16-13-10-8-12(6-5-7-15(20)21)9-11-14(13)17(23-2)19(25-4)18(16)24-3/h6H,5,7-11H2,1-4H3,(H,20,21)
InChIKeyNIADDXTYFSPXQM-UHFFFAOYSA-N
XLogP3.39
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,5,9,10,14,15,19,20,24,25,29,30,31,32,33,34,35,36,37,38,39,40,41,42-tetracosamethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(31),3,5,8,10,13,15,18(36),19,21(35),23(34),24,26(33),28(32),29,37,39,41-octadecaene
CID 102526850
(E)-5-(2,3,4-trimethoxyphenyl)pent-4-enoic acid
CID 86665806
2,3-dimethoxy-1-methyl-4-phosphanyloxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-one;[(7E)-2,3-dimethoxy-1-methyl-7-propylidene-5,6,8,9-tetrahydrobenzo[7]annulen-4-yl]oxyphosphane;(7-ethyl-2,3-dimethoxy-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)oxyphosphane
CID 161074077
2-cyclopropylideneethyl acetate
CID 14809849
3-(4-oxocyclohexylidene)propanoic acid
CID 126845805
3-(4-methoxy-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid
CID 117471999
3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propanoic acid
CID 22943714
5-(4-methoxyphenyl)pent-4-enoic acid
CID 54081465
2,3,4,5,6-pentamethoxybenzoic acid
CID 623385
3-(2-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)propanoic acid
CID 117454477
5-(3,5-dichloro-4-methoxyphenyl)-5-oxopentanoic acid
CID 19348271
(4E,8E)-dodeca-4,8-dienedioic acid
CID 6537917

Frequently Asked Questions

What is the IUPAC name of 4-(1,2,3,4-tetramethoxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-ylidene)butanoic acid?
The IUPAC name of 4-(1,2,3,4-tetramethoxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-ylidene)butanoic acid (CID 56992768) is 4-(1,2,3,4-tetramethoxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-ylidene)butanoic acid.
What is the SMILES notation for 4-(1,2,3,4-tetramethoxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-ylidene)butanoic acid?
The canonical SMILES for 4-(1,2,3,4-tetramethoxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-ylidene)butanoic acid is COc1c2c(c(OC)c(OC)c1OC)CCC(=CCCC(=O)O)CC2.
What is the InChIKey of 4-(1,2,3,4-tetramethoxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-ylidene)butanoic acid?
The InChIKey is NIADDXTYFSPXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O6/c1-22-16-13-10-8-12(6-5-7-15(20)21)9-11-14(13)17(23-2)19(25-4)18(16)24-3/h6H,5,7-11H2,1-4H3,(H,20,21).
What are the key properties of 4-(1,2,3,4-tetramethoxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-ylidene)butanoic acid?
4-(1,2,3,4-tetramethoxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-ylidene)butanoic acid has a molecular weight of 350.41 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,3,4-tetramethoxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-ylidene)butanoic acid is sourced from PubChem (CID 56992768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).