[2-butoxy-3-(2-butoxyethoxy)propyl]benzene;hexanedioic acid

C25H42O7 — CID 159223718

IUPAC[2-butoxy-3-(2-butoxyethoxy)propyl]benzene;hexanedioic acid
SMILESCCCCOCCOCC(Cc1ccccc1)OCCCC.O=C(O)CCCCC(=O)O
InChIInChI=1S/C19H32O3.C6H10O4/c1-3-5-12-20-14-15-21-17-19(22-13-6-4-2)16-18-10-8-7-9-11-18;7-5(8)3-1-2-4-6(9)10/h7-11,19H,3-6,12-17H2,1-2H3;1-4H2,(H,7,8)(H,9,10)
InChIKeyKSABPWNUKSJYIT-UHFFFAOYSA-N
MW454.60 g/mol
LogP4.96
Rot. Bonds19

About [2-butoxy-3-(2-butoxyethoxy)propyl]benzene;hexanedioic acid

[2-butoxy-3-(2-butoxyethoxy)propyl]benzene;hexanedioic acid (PubChem CID 159223718) has the molecular formula C25H42O7 and a molecular weight of 454.60 g/mol. Its IUPAC name is [2-butoxy-3-(2-butoxyethoxy)propyl]benzene;hexanedioic acid.

Molecular Properties

Compound Name[2-butoxy-3-(2-butoxyethoxy)propyl]benzene;hexanedioic acid
PubChem CID159223718
Molecular FormulaC25H42O7
Molecular Weight454.60 g/mol
Exact Mass454.29
IUPAC Name[2-butoxy-3-(2-butoxyethoxy)propyl]benzene;hexanedioic acid
SMILESCCCCOCCOCC(Cc1ccccc1)OCCCC.O=C(O)CCCCC(=O)O
InChIInChI=1S/C19H32O3.C6H10O4/c1-3-5-12-20-14-15-21-17-19(22-13-6-4-2)16-18-10-8-7-9-11-18;7-5(8)3-1-2-4-6(9)10/h7-11,19H,3-6,12-17H2,1-2H3;1-4H2,(H,7,8)(H,9,10)
InChIKeyKSABPWNUKSJYIT-UHFFFAOYSA-N
XLogP4.96
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-oxo-6-[2-[2-(1-phenylpentan-2-yloxy)ethoxy]ethoxy]hexanoic acid
CID 23063072
8-[2-(7-carboxyheptoxy)-3-[2-[2-[2-(2-phenylmethoxyethylperoxy)ethylperoxy]ethylperoxy]ethoxy]propoxy]octanoic acid
CID 169059619
5-(1-hexadecoxy-3-phenoxypropan-2-yl)oxypentanoic acid
CID 90243035
8-[(2S)-2-(7-carboxyheptoxy)-3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]octanoic acid
CID 168985442
heptadecan-9-yl 8-[(2S)-2-(8-heptadecan-9-yloxy-8-oxooctoxy)-3-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]octanoate
CID 168985579
2-butoxyethyl 2-benzyl-3-methylbutanoate
CID 169153476
4-(2-phenylmethoxyethoxy)butanoic acid
CID 155072083
4-[[2-[(4-butoxybenzoyl)amino]-3-phenylpropanoyl]amino]butanoic acid
CID 3075205
(2S)-2-amino-3-phenylpropanoic acid;decanoic acid
CID 121267394
2-butyloctyl 8-[2-[8-oxo-8-(2-pentylheptoxy)octoxy]-3-[2-[2-[2-(2-phenylmethoxyethylperoxy)ethylperoxy]ethylperoxy]ethoxy]propoxy]octanoate
CID 169059655
1-butoxy-5-phenylpentan-3-one
CID 115002097
benzyl [(2S)-2,3-dibutoxypropyl] methyl phosphate
CID 129410197

Frequently Asked Questions

What is the IUPAC name of [2-butoxy-3-(2-butoxyethoxy)propyl]benzene;hexanedioic acid?
The IUPAC name of [2-butoxy-3-(2-butoxyethoxy)propyl]benzene;hexanedioic acid (CID 159223718) is [2-butoxy-3-(2-butoxyethoxy)propyl]benzene;hexanedioic acid.
What is the SMILES notation for [2-butoxy-3-(2-butoxyethoxy)propyl]benzene;hexanedioic acid?
The canonical SMILES for [2-butoxy-3-(2-butoxyethoxy)propyl]benzene;hexanedioic acid is CCCCOCCOCC(Cc1ccccc1)OCCCC.O=C(O)CCCCC(=O)O.
What is the InChIKey of [2-butoxy-3-(2-butoxyethoxy)propyl]benzene;hexanedioic acid?
The InChIKey is KSABPWNUKSJYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O3.C6H10O4/c1-3-5-12-20-14-15-21-17-19(22-13-6-4-2)16-18-10-8-7-9-11-18;7-5(8)3-1-2-4-6(9)10/h7-11,19H,3-6,12-17H2,1-2H3;1-4H2,(H,7,8)(H,9,10).
What are the key properties of [2-butoxy-3-(2-butoxyethoxy)propyl]benzene;hexanedioic acid?
[2-butoxy-3-(2-butoxyethoxy)propyl]benzene;hexanedioic acid has a molecular weight of 454.60 g/mol, XLogP of 4.96, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-butoxy-3-(2-butoxyethoxy)propyl]benzene;hexanedioic acid is sourced from PubChem (CID 159223718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).