9-[4-[methyl(propan-2-yl)amino]butoxy]-2-(5-methyl-2-propan-2-ylhexyl)heptadecanedioic acid

C35H69NO5 — CID 175580113

IUPAC9-[4-[methyl(propan-2-yl)amino]butoxy]-2-(5-methyl-2-propan-2-ylhexyl)heptadecanedioic acid
SMILESCC(C)CCC(CC(CCCCCCC(CCCCCCCC(=O)O)OCCCCN(C)C(C)C)C(=O)O)C(C)C
InChIInChI=1S/C35H69NO5/c1-28(2)23-24-31(29(3)4)27-32(35(39)40)19-13-11-12-15-21-33(20-14-9-8-10-16-22-34(37)38)41-26-18-17-25-36(7)30(5)6/h28-33H,8-27H2,1-7H3,(H,37,38)(H,39,40)
InChIKeyMZODWORJMQHOOV-UHFFFAOYSA-N
MW583.94 g/mol
LogP9.45
Rot. Bonds29

About 9-[4-[methyl(propan-2-yl)amino]butoxy]-2-(5-methyl-2-propan-2-ylhexyl)heptadecanedioic acid

9-[4-[methyl(propan-2-yl)amino]butoxy]-2-(5-methyl-2-propan-2-ylhexyl)heptadecanedioic acid (PubChem CID 175580113) has the molecular formula C35H69NO5 and a molecular weight of 583.94 g/mol. Its IUPAC name is 9-[4-[methyl(propan-2-yl)amino]butoxy]-2-(5-methyl-2-propan-2-ylhexyl)heptadecanedioic acid.

Molecular Properties

Compound Name9-[4-[methyl(propan-2-yl)amino]butoxy]-2-(5-methyl-2-propan-2-ylhexyl)heptadecanedioic acid
PubChem CID175580113
Molecular FormulaC35H69NO5
Molecular Weight583.94 g/mol
Exact Mass583.52
IUPAC Name9-[4-[methyl(propan-2-yl)amino]butoxy]-2-(5-methyl-2-propan-2-ylhexyl)heptadecanedioic acid
SMILESCC(C)CCC(CC(CCCCCCC(CCCCCCCC(=O)O)OCCCCN(C)C(C)C)C(=O)O)C(C)C
InChIInChI=1S/C35H69NO5/c1-28(2)23-24-31(29(3)4)27-32(35(39)40)19-13-11-12-15-21-33(20-14-9-8-10-16-22-34(37)38)41-26-18-17-25-36(7)30(5)6/h28-33H,8-27H2,1-7H3,(H,37,38)(H,39,40)
InChIKeyMZODWORJMQHOOV-UHFFFAOYSA-N
XLogP9.45
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.94
LogP ≤ 59.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-[4-[methyl(propan-2-yl)amino]butoxy]-2-(5-methyl-2-propan-2-ylhexyl)heptadecanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-[4-(dimethylamino)butoxy]heptadecanedioic acid;9-[4-(dimethylamino)butoxy]heptadecanedioyl dichloride
CID 167601961
6-[3-(dimethylamino)propoxy]undecanedioic acid;hydrochloride
CID 171629245
15-tetradecoxyoctacosanoic acid
CID 123678388
6-[1,3-bis(dimethylamino)propan-2-yloxy]hexanoic acid
CID 59853376
4-pentadecan-8-yloxybutanoic acid
CID 138728813
2,3-bis(3-methylbutyl)nonanedioic acid
CID 174876794
2,3-bis(3-methylbutyl)decanedioic acid
CID 174750706
henicosane-1,11,21-tricarboxylic acid
CID 12632759
16-methylheptadecanoic acid
CID 87200881
2,4-bis(3-methylbutyl)-3-propan-2-yldodecanedioic acid
CID 174694888
methoxymethane;16-methylheptadecanoic acid
CID 175921970
5-[bis[3-(8-methylnonoxy)-3-oxopropyl]amino]pentanoic acid
CID 163227537

Frequently Asked Questions

What is the IUPAC name of 9-[4-[methyl(propan-2-yl)amino]butoxy]-2-(5-methyl-2-propan-2-ylhexyl)heptadecanedioic acid?
The IUPAC name of 9-[4-[methyl(propan-2-yl)amino]butoxy]-2-(5-methyl-2-propan-2-ylhexyl)heptadecanedioic acid (CID 175580113) is 9-[4-[methyl(propan-2-yl)amino]butoxy]-2-(5-methyl-2-propan-2-ylhexyl)heptadecanedioic acid.
What is the SMILES notation for 9-[4-[methyl(propan-2-yl)amino]butoxy]-2-(5-methyl-2-propan-2-ylhexyl)heptadecanedioic acid?
The canonical SMILES for 9-[4-[methyl(propan-2-yl)amino]butoxy]-2-(5-methyl-2-propan-2-ylhexyl)heptadecanedioic acid is CC(C)CCC(CC(CCCCCCC(CCCCCCCC(=O)O)OCCCCN(C)C(C)C)C(=O)O)C(C)C.
What is the InChIKey of 9-[4-[methyl(propan-2-yl)amino]butoxy]-2-(5-methyl-2-propan-2-ylhexyl)heptadecanedioic acid?
The InChIKey is MZODWORJMQHOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H69NO5/c1-28(2)23-24-31(29(3)4)27-32(35(39)40)19-13-11-12-15-21-33(20-14-9-8-10-16-22-34(37)38)41-26-18-17-25-36(7)30(5)6/h28-33H,8-27H2,1-7H3,(H,37,38)(H,39,40).
What are the key properties of 9-[4-[methyl(propan-2-yl)amino]butoxy]-2-(5-methyl-2-propan-2-ylhexyl)heptadecanedioic acid?
9-[4-[methyl(propan-2-yl)amino]butoxy]-2-(5-methyl-2-propan-2-ylhexyl)heptadecanedioic acid has a molecular weight of 583.94 g/mol, XLogP of 9.45, 29 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[methyl(propan-2-yl)amino]butoxy]-2-(5-methyl-2-propan-2-ylhexyl)heptadecanedioic acid is sourced from PubChem (CID 175580113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).