6-butoxy-2-[2,2-dimethyl-3-oxo-3-(6-pentylsulfanylhexoxy)propyl]-3,3,5-trimethyl-6-oxohexanoic acid

C29H54O6S — CID 170440323

IUPAC6-butoxy-2-[2,2-dimethyl-3-oxo-3-(6-pentylsulfanylhexoxy)propyl]-3,3,5-trimethyl-6-oxohexanoic acid
SMILESCCCCCSCCCCCCOC(=O)C(C)(C)CC(C(=O)O)C(C)(C)CC(C)C(=O)OCCCC
InChIInChI=1S/C29H54O6S/c1-8-10-15-19-36-20-16-13-12-14-18-35-27(33)29(6,7)22-24(25(30)31)28(4,5)21-23(3)26(32)34-17-11-9-2/h23-24H,8-22H2,1-7H3,(H,30,31)
InChIKeyJJEYSSVEJGMXQT-UHFFFAOYSA-N
MW530.81 g/mol
LogP7.53
Rot. Bonds22

About 6-butoxy-2-[2,2-dimethyl-3-oxo-3-(6-pentylsulfanylhexoxy)propyl]-3,3,5-trimethyl-6-oxohexanoic acid

6-butoxy-2-[2,2-dimethyl-3-oxo-3-(6-pentylsulfanylhexoxy)propyl]-3,3,5-trimethyl-6-oxohexanoic acid (PubChem CID 170440323) has the molecular formula C29H54O6S and a molecular weight of 530.81 g/mol. Its IUPAC name is 6-butoxy-2-[2,2-dimethyl-3-oxo-3-(6-pentylsulfanylhexoxy)propyl]-3,3,5-trimethyl-6-oxohexanoic acid.

Molecular Properties

Compound Name6-butoxy-2-[2,2-dimethyl-3-oxo-3-(6-pentylsulfanylhexoxy)propyl]-3,3,5-trimethyl-6-oxohexanoic acid
PubChem CID170440323
Molecular FormulaC29H54O6S
Molecular Weight530.81 g/mol
Exact Mass530.36
IUPAC Name6-butoxy-2-[2,2-dimethyl-3-oxo-3-(6-pentylsulfanylhexoxy)propyl]-3,3,5-trimethyl-6-oxohexanoic acid
SMILESCCCCCSCCCCCCOC(=O)C(C)(C)CC(C(=O)O)C(C)(C)CC(C)C(=O)OCCCC
InChIInChI=1S/C29H54O6S/c1-8-10-15-19-36-20-16-13-12-14-18-35-27(33)29(6,7)22-24(25(30)31)28(4,5)21-23(3)26(32)34-17-11-9-2/h23-24H,8-22H2,1-7H3,(H,30,31)
InChIKeyJJEYSSVEJGMXQT-UHFFFAOYSA-N
XLogP7.53
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.81
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 6-butoxy-2-[2,2-dimethyl-3-oxo-3-(6-pentylsulfanylhexoxy)propyl]-3,3,5-trimethyl-6-oxohexanoic acid?
The IUPAC name of 6-butoxy-2-[2,2-dimethyl-3-oxo-3-(6-pentylsulfanylhexoxy)propyl]-3,3,5-trimethyl-6-oxohexanoic acid (CID 170440323) is 6-butoxy-2-[2,2-dimethyl-3-oxo-3-(6-pentylsulfanylhexoxy)propyl]-3,3,5-trimethyl-6-oxohexanoic acid.
What is the SMILES notation for 6-butoxy-2-[2,2-dimethyl-3-oxo-3-(6-pentylsulfanylhexoxy)propyl]-3,3,5-trimethyl-6-oxohexanoic acid?
The canonical SMILES for 6-butoxy-2-[2,2-dimethyl-3-oxo-3-(6-pentylsulfanylhexoxy)propyl]-3,3,5-trimethyl-6-oxohexanoic acid is CCCCCSCCCCCCOC(=O)C(C)(C)CC(C(=O)O)C(C)(C)CC(C)C(=O)OCCCC.
What is the InChIKey of 6-butoxy-2-[2,2-dimethyl-3-oxo-3-(6-pentylsulfanylhexoxy)propyl]-3,3,5-trimethyl-6-oxohexanoic acid?
The InChIKey is JJEYSSVEJGMXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54O6S/c1-8-10-15-19-36-20-16-13-12-14-18-35-27(33)29(6,7)22-24(25(30)31)28(4,5)21-23(3)26(32)34-17-11-9-2/h23-24H,8-22H2,1-7H3,(H,30,31).
What are the key properties of 6-butoxy-2-[2,2-dimethyl-3-oxo-3-(6-pentylsulfanylhexoxy)propyl]-3,3,5-trimethyl-6-oxohexanoic acid?
6-butoxy-2-[2,2-dimethyl-3-oxo-3-(6-pentylsulfanylhexoxy)propyl]-3,3,5-trimethyl-6-oxohexanoic acid has a molecular weight of 530.81 g/mol, XLogP of 7.53, 22 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-2-[2,2-dimethyl-3-oxo-3-(6-pentylsulfanylhexoxy)propyl]-3,3,5-trimethyl-6-oxohexanoic acid is sourced from PubChem (CID 170440323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).