(Z)-3-(2-methylpentan-2-yloxycarbonyl)-2-propan-2-ylhex-2-enoic acid

C16H28O4 — CID 141264058

IUPAC(Z)-3-(2-methylpentan-2-yloxycarbonyl)-2-propan-2-ylhex-2-enoic acid
SMILESCCC/C(C(=O)OC(C)(C)CCC)=C(/C(=O)O)C(C)C
InChIInChI=1S/C16H28O4/c1-7-9-12(13(11(3)4)14(17)18)15(19)20-16(5,6)10-8-2/h11H,7-10H2,1-6H3,(H,17,18)/b13-12-
InChIKeyKJRCKNAOPMTTCG-SEYXRHQNSA-N
MW284.40 g/mol
LogP3.95
Rot. Bonds8

About (Z)-3-(2-methylpentan-2-yloxycarbonyl)-2-propan-2-ylhex-2-enoic acid

(Z)-3-(2-methylpentan-2-yloxycarbonyl)-2-propan-2-ylhex-2-enoic acid (PubChem CID 141264058) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is (Z)-3-(2-methylpentan-2-yloxycarbonyl)-2-propan-2-ylhex-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(2-methylpentan-2-yloxycarbonyl)-2-propan-2-ylhex-2-enoic acid
PubChem CID141264058
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name(Z)-3-(2-methylpentan-2-yloxycarbonyl)-2-propan-2-ylhex-2-enoic acid
SMILESCCC/C(C(=O)OC(C)(C)CCC)=C(/C(=O)O)C(C)C
InChIInChI=1S/C16H28O4/c1-7-9-12(13(11(3)4)14(17)18)15(19)20-16(5,6)10-8-2/h11H,7-10H2,1-6H3,(H,17,18)/b13-12-
InChIKeyKJRCKNAOPMTTCG-SEYXRHQNSA-N
XLogP3.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-methylpentan-2-yloxycarbonyl)-2-propan-2-ylhex-2-enoic acid?
The IUPAC name of (Z)-3-(2-methylpentan-2-yloxycarbonyl)-2-propan-2-ylhex-2-enoic acid (CID 141264058) is (Z)-3-(2-methylpentan-2-yloxycarbonyl)-2-propan-2-ylhex-2-enoic acid.
What is the SMILES notation for (Z)-3-(2-methylpentan-2-yloxycarbonyl)-2-propan-2-ylhex-2-enoic acid?
The canonical SMILES for (Z)-3-(2-methylpentan-2-yloxycarbonyl)-2-propan-2-ylhex-2-enoic acid is CCC/C(C(=O)OC(C)(C)CCC)=C(/C(=O)O)C(C)C.
What is the InChIKey of (Z)-3-(2-methylpentan-2-yloxycarbonyl)-2-propan-2-ylhex-2-enoic acid?
The InChIKey is KJRCKNAOPMTTCG-SEYXRHQNSA-N. The full InChI is InChI=1S/C16H28O4/c1-7-9-12(13(11(3)4)14(17)18)15(19)20-16(5,6)10-8-2/h11H,7-10H2,1-6H3,(H,17,18)/b13-12-.
What are the key properties of (Z)-3-(2-methylpentan-2-yloxycarbonyl)-2-propan-2-ylhex-2-enoic acid?
(Z)-3-(2-methylpentan-2-yloxycarbonyl)-2-propan-2-ylhex-2-enoic acid has a molecular weight of 284.40 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-methylpentan-2-yloxycarbonyl)-2-propan-2-ylhex-2-enoic acid is sourced from PubChem (CID 141264058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).