4-[2-[6,6,9-trimethyl-3-(3-methyloctan-2-yl)-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl]azepan-1-yl]butanoic acid

C35H55NO3 — CID 21124209

IUPAC4-[2-[6,6,9-trimethyl-3-(3-methyloctan-2-yl)-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl]azepan-1-yl]butanoic acid
SMILESCCCCCC(C)C(C)c1cc2c(c(C3CCCCCN3CCCC(=O)O)c1)C1=C(CCC(C)C1)C(C)(C)O2
InChIInChI=1S/C35H55NO3/c1-7-8-10-14-25(3)26(4)27-22-29(31-15-11-9-12-19-36(31)20-13-16-33(37)38)34-28-21-24(2)17-18-30(28)35(5,6)39-32(34)23-27/h22-26,31H,7-21H2,1-6H3,(H,37,38)
InChIKeyDHKNQYCZXUTJRF-UHFFFAOYSA-N
MW537.83 g/mol
LogP9.53
Rot. Bonds11

About 4-[2-[6,6,9-trimethyl-3-(3-methyloctan-2-yl)-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl]azepan-1-yl]butanoic acid

4-[2-[6,6,9-trimethyl-3-(3-methyloctan-2-yl)-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl]azepan-1-yl]butanoic acid (PubChem CID 21124209) has the molecular formula C35H55NO3 and a molecular weight of 537.83 g/mol. Its IUPAC name is 4-[2-[6,6,9-trimethyl-3-(3-methyloctan-2-yl)-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl]azepan-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-[6,6,9-trimethyl-3-(3-methyloctan-2-yl)-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl]azepan-1-yl]butanoic acid
PubChem CID21124209
Molecular FormulaC35H55NO3
Molecular Weight537.83 g/mol
Exact Mass537.42
IUPAC Name4-[2-[6,6,9-trimethyl-3-(3-methyloctan-2-yl)-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl]azepan-1-yl]butanoic acid
SMILESCCCCCC(C)C(C)c1cc2c(c(C3CCCCCN3CCCC(=O)O)c1)C1=C(CCC(C)C1)C(C)(C)O2
InChIInChI=1S/C35H55NO3/c1-7-8-10-14-25(3)26(4)27-22-29(31-15-11-9-12-19-36(31)20-13-16-33(37)38)34-28-21-24(2)17-18-30(28)35(5,6)39-32(34)23-27/h22-26,31H,7-21H2,1-6H3,(H,37,38)
InChIKeyDHKNQYCZXUTJRF-UHFFFAOYSA-N
XLogP9.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.83
LogP ≤ 59.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[6,6,9-trimethyl-3-(3-methyloctan-2-yl)-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl]azepan-1-yl]butanoic acid?
The IUPAC name of 4-[2-[6,6,9-trimethyl-3-(3-methyloctan-2-yl)-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl]azepan-1-yl]butanoic acid (CID 21124209) is 4-[2-[6,6,9-trimethyl-3-(3-methyloctan-2-yl)-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl]azepan-1-yl]butanoic acid.
What is the SMILES notation for 4-[2-[6,6,9-trimethyl-3-(3-methyloctan-2-yl)-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl]azepan-1-yl]butanoic acid?
The canonical SMILES for 4-[2-[6,6,9-trimethyl-3-(3-methyloctan-2-yl)-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl]azepan-1-yl]butanoic acid is CCCCCC(C)C(C)c1cc2c(c(C3CCCCCN3CCCC(=O)O)c1)C1=C(CCC(C)C1)C(C)(C)O2.
What is the InChIKey of 4-[2-[6,6,9-trimethyl-3-(3-methyloctan-2-yl)-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl]azepan-1-yl]butanoic acid?
The InChIKey is DHKNQYCZXUTJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H55NO3/c1-7-8-10-14-25(3)26(4)27-22-29(31-15-11-9-12-19-36(31)20-13-16-33(37)38)34-28-21-24(2)17-18-30(28)35(5,6)39-32(34)23-27/h22-26,31H,7-21H2,1-6H3,(H,37,38).
What are the key properties of 4-[2-[6,6,9-trimethyl-3-(3-methyloctan-2-yl)-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl]azepan-1-yl]butanoic acid?
4-[2-[6,6,9-trimethyl-3-(3-methyloctan-2-yl)-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl]azepan-1-yl]butanoic acid has a molecular weight of 537.83 g/mol, XLogP of 9.53, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6,6,9-trimethyl-3-(3-methyloctan-2-yl)-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl]azepan-1-yl]butanoic acid is sourced from PubChem (CID 21124209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).