4-[2-(4,4-dimethyl-2,3-dihydrochromen-7-yl)heptanoyloxy]cyclohexa-1,3-diene-1-carboxylic acid

C25H32O5 — CID 71197819

IUPAC4-[2-(4,4-dimethyl-2,3-dihydrochromen-7-yl)heptanoyloxy]cyclohexa-1,3-diene-1-carboxylic acid
SMILESCCCCCC(C(=O)OC1=CC=C(C(=O)O)CC1)c1ccc2c(c1)OCCC2(C)C
InChIInChI=1S/C25H32O5/c1-4-5-6-7-20(24(28)30-19-11-8-17(9-12-19)23(26)27)18-10-13-21-22(16-18)29-15-14-25(21,2)3/h8,10-11,13,16,20H,4-7,9,12,14-15H2,1-3H3,(H,26,27)
InChIKeyHNSBPDFTJKNBFU-UHFFFAOYSA-N
MW412.53 g/mol
LogP5.64
Rot. Bonds8

About 4-[2-(4,4-dimethyl-2,3-dihydrochromen-7-yl)heptanoyloxy]cyclohexa-1,3-diene-1-carboxylic acid

4-[2-(4,4-dimethyl-2,3-dihydrochromen-7-yl)heptanoyloxy]cyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 71197819) has the molecular formula C25H32O5 and a molecular weight of 412.53 g/mol. Its IUPAC name is 4-[2-(4,4-dimethyl-2,3-dihydrochromen-7-yl)heptanoyloxy]cyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(4,4-dimethyl-2,3-dihydrochromen-7-yl)heptanoyloxy]cyclohexa-1,3-diene-1-carboxylic acid
PubChem CID71197819
Molecular FormulaC25H32O5
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name4-[2-(4,4-dimethyl-2,3-dihydrochromen-7-yl)heptanoyloxy]cyclohexa-1,3-diene-1-carboxylic acid
SMILESCCCCCC(C(=O)OC1=CC=C(C(=O)O)CC1)c1ccc2c(c1)OCCC2(C)C
InChIInChI=1S/C25H32O5/c1-4-5-6-7-20(24(28)30-19-11-8-17(9-12-19)23(26)27)18-10-13-21-22(16-18)29-15-14-25(21,2)3/h8,10-11,13,16,20H,4-7,9,12,14-15H2,1-3H3,(H,26,27)
InChIKeyHNSBPDFTJKNBFU-UHFFFAOYSA-N
XLogP5.64
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4,4-dimethyl-2,3-dihydrochromen-7-yl)heptanoyloxy]cyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 4-[2-(4,4-dimethyl-2,3-dihydrochromen-7-yl)heptanoyloxy]cyclohexa-1,3-diene-1-carboxylic acid (CID 71197819) is 4-[2-(4,4-dimethyl-2,3-dihydrochromen-7-yl)heptanoyloxy]cyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 4-[2-(4,4-dimethyl-2,3-dihydrochromen-7-yl)heptanoyloxy]cyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 4-[2-(4,4-dimethyl-2,3-dihydrochromen-7-yl)heptanoyloxy]cyclohexa-1,3-diene-1-carboxylic acid is CCCCCC(C(=O)OC1=CC=C(C(=O)O)CC1)c1ccc2c(c1)OCCC2(C)C.
What is the InChIKey of 4-[2-(4,4-dimethyl-2,3-dihydrochromen-7-yl)heptanoyloxy]cyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is HNSBPDFTJKNBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O5/c1-4-5-6-7-20(24(28)30-19-11-8-17(9-12-19)23(26)27)18-10-13-21-22(16-18)29-15-14-25(21,2)3/h8,10-11,13,16,20H,4-7,9,12,14-15H2,1-3H3,(H,26,27).
What are the key properties of 4-[2-(4,4-dimethyl-2,3-dihydrochromen-7-yl)heptanoyloxy]cyclohexa-1,3-diene-1-carboxylic acid?
4-[2-(4,4-dimethyl-2,3-dihydrochromen-7-yl)heptanoyloxy]cyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 412.53 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,4-dimethyl-2,3-dihydrochromen-7-yl)heptanoyloxy]cyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 71197819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).