2-butan-2-yloxycarbonyl-7-phenylheptanoic acid

C18H26O4 — CID 70548779

IUPAC2-butan-2-yloxycarbonyl-7-phenylheptanoic acid
SMILESCCC(C)OC(=O)C(CCCCCc1ccccc1)C(=O)O
InChIInChI=1S/C18H26O4/c1-3-14(2)22-18(21)16(17(19)20)13-9-5-8-12-15-10-6-4-7-11-15/h4,6-7,10-11,14,16H,3,5,8-9,12-13H2,1-2H3,(H,19,20)
InChIKeyWQHCQGAUMNGHPY-UHFFFAOYSA-N
MW306.40 g/mol
LogP3.83
Rot. Bonds10

About 2-butan-2-yloxycarbonyl-7-phenylheptanoic acid

2-butan-2-yloxycarbonyl-7-phenylheptanoic acid (PubChem CID 70548779) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 2-butan-2-yloxycarbonyl-7-phenylheptanoic acid.

Molecular Properties

Compound Name2-butan-2-yloxycarbonyl-7-phenylheptanoic acid
PubChem CID70548779
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name2-butan-2-yloxycarbonyl-7-phenylheptanoic acid
SMILESCCC(C)OC(=O)C(CCCCCc1ccccc1)C(=O)O
InChIInChI=1S/C18H26O4/c1-3-14(2)22-18(21)16(17(19)20)13-9-5-8-12-15-10-6-4-7-11-15/h4,6-7,10-11,14,16H,3,5,8-9,12-13H2,1-2H3,(H,19,20)
InChIKeyWQHCQGAUMNGHPY-UHFFFAOYSA-N
XLogP3.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-ethoxycarbonyl-10-phenyldecanoic acid
CID 129394808
2-butan-2-yloxycarbonyl-5-(3-chlorophenyl)pentanoic acid
CID 70549431
2-butan-2-yloxycarbonyl-6-phenoxyhexanoic acid
CID 70556518
2-(8-phenyloctyl)propanedioic acid
CID 20544236
2-butan-2-yloxycarbonyl-5-(2-fluorophenyl)pentanoic acid
CID 70551445
diethyl 2-(4-phenylbutyl)propanedioate
CID 10661321
6-phenylhexan-2-yl hydrogen carbonate
CID 67179658
2-benzoyl-11-phenylundecanoic acid
CID 54512178
7-phenyl-2-propan-2-ylheptanoic acid
CID 15660880
butan-2-yl 3-phenylpropanoate
CID 562005
2-amino-7-phenylheptanoic acid
CID 85132413
1-phenylpentadecan-7-yl hydrogen carbonate
CID 67178943

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxycarbonyl-7-phenylheptanoic acid?
The IUPAC name of 2-butan-2-yloxycarbonyl-7-phenylheptanoic acid (CID 70548779) is 2-butan-2-yloxycarbonyl-7-phenylheptanoic acid.
What is the SMILES notation for 2-butan-2-yloxycarbonyl-7-phenylheptanoic acid?
The canonical SMILES for 2-butan-2-yloxycarbonyl-7-phenylheptanoic acid is CCC(C)OC(=O)C(CCCCCc1ccccc1)C(=O)O.
What is the InChIKey of 2-butan-2-yloxycarbonyl-7-phenylheptanoic acid?
The InChIKey is WQHCQGAUMNGHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-3-14(2)22-18(21)16(17(19)20)13-9-5-8-12-15-10-6-4-7-11-15/h4,6-7,10-11,14,16H,3,5,8-9,12-13H2,1-2H3,(H,19,20).
What are the key properties of 2-butan-2-yloxycarbonyl-7-phenylheptanoic acid?
2-butan-2-yloxycarbonyl-7-phenylheptanoic acid has a molecular weight of 306.40 g/mol, XLogP of 3.83, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxycarbonyl-7-phenylheptanoic acid is sourced from PubChem (CID 70548779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).