3-butoxycarbonyl-3-propan-2-yl-2-propylideneheptanoic acid

C18H32O4 — CID 173483073

IUPAC3-butoxycarbonyl-3-propan-2-yl-2-propylideneheptanoic acid
SMILESCCC=C(C(=O)O)C(CCCC)(C(=O)OCCCC)C(C)C
InChIInChI=1S/C18H32O4/c1-6-9-12-18(14(4)5,15(11-8-3)16(19)20)17(21)22-13-10-7-2/h11,14H,6-10,12-13H2,1-5H3,(H,19,20)
InChIKeyJVUKMSKYNLHZDO-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.58
Rot. Bonds11

About 3-butoxycarbonyl-3-propan-2-yl-2-propylideneheptanoic acid

3-butoxycarbonyl-3-propan-2-yl-2-propylideneheptanoic acid (PubChem CID 173483073) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 3-butoxycarbonyl-3-propan-2-yl-2-propylideneheptanoic acid.

Molecular Properties

Compound Name3-butoxycarbonyl-3-propan-2-yl-2-propylideneheptanoic acid
PubChem CID173483073
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name3-butoxycarbonyl-3-propan-2-yl-2-propylideneheptanoic acid
SMILESCCC=C(C(=O)O)C(CCCC)(C(=O)OCCCC)C(C)C
InChIInChI=1S/C18H32O4/c1-6-9-12-18(14(4)5,15(11-8-3)16(19)20)17(21)22-13-10-7-2/h11,14H,6-10,12-13H2,1-5H3,(H,19,20)
InChIKeyJVUKMSKYNLHZDO-UHFFFAOYSA-N
XLogP4.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dibutyl 2-butyl-2-propan-2-ylpropanedioate
CID 57179472
3-butoxycarbonyl-3-cyclopentyl-2-propylideneheptanoic acid
CID 70926464
butyl 2-butyl-2-propan-2-ylhexanoate
CID 175170157
dibutyl 2,3-dibutyl-2,3-dihydroxybutanedioate
CID 89262436
3-butoxycarbonyl-3,4-dimethylpentanoic acid
CID 126712682
propan-2-yl 2-butoxycarbonyloxy-2-methylpropanoate
CID 156801074
dibutyl 2-phenyl-2-propan-2-ylpropanedioate
CID 118088461
dipropyl 2-(3-methylbutyl)-2-propan-2-ylpropanedioate
CID 23073622
3-butoxycarbonyl-3-hydroxyheptanoic acid
CID 89400300
tetradecyl 2-butyl-2-methyldecanoate
CID 175595396
butyl 2-butyl-2-(sulfanylmethyl)hexanoate
CID 175260978
heptyl 2-butyl-2-methyloctanoate
CID 138503683

Frequently Asked Questions

What is the IUPAC name of 3-butoxycarbonyl-3-propan-2-yl-2-propylideneheptanoic acid?
The IUPAC name of 3-butoxycarbonyl-3-propan-2-yl-2-propylideneheptanoic acid (CID 173483073) is 3-butoxycarbonyl-3-propan-2-yl-2-propylideneheptanoic acid.
What is the SMILES notation for 3-butoxycarbonyl-3-propan-2-yl-2-propylideneheptanoic acid?
The canonical SMILES for 3-butoxycarbonyl-3-propan-2-yl-2-propylideneheptanoic acid is CCC=C(C(=O)O)C(CCCC)(C(=O)OCCCC)C(C)C.
What is the InChIKey of 3-butoxycarbonyl-3-propan-2-yl-2-propylideneheptanoic acid?
The InChIKey is JVUKMSKYNLHZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-6-9-12-18(14(4)5,15(11-8-3)16(19)20)17(21)22-13-10-7-2/h11,14H,6-10,12-13H2,1-5H3,(H,19,20).
What are the key properties of 3-butoxycarbonyl-3-propan-2-yl-2-propylideneheptanoic acid?
3-butoxycarbonyl-3-propan-2-yl-2-propylideneheptanoic acid has a molecular weight of 312.45 g/mol, XLogP of 4.58, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxycarbonyl-3-propan-2-yl-2-propylideneheptanoic acid is sourced from PubChem (CID 173483073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).