(5-methyl-2-prop-1-en-2-ylhex-4-enyl) 3-methylbutanoate

C15H26O2 — CID 527271

IUPAC(5-methyl-2-prop-1-en-2-ylhex-4-enyl) 3-methylbutanoate
SMILESC=C(C)C(CC=C(C)C)COC(=O)CC(C)C
InChIInChI=1S/C15H26O2/c1-11(2)7-8-14(13(5)6)10-17-15(16)9-12(3)4/h7,12,14H,5,8-10H2,1-4,6H3
InChIKeyWFRXIBJXHAPSPP-UHFFFAOYSA-N
MW238.37 g/mol
LogP4.12
Rot. Bonds7

About (5-methyl-2-prop-1-en-2-ylhex-4-enyl) 3-methylbutanoate

(5-methyl-2-prop-1-en-2-ylhex-4-enyl) 3-methylbutanoate (PubChem CID 527271) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (5-methyl-2-prop-1-en-2-ylhex-4-enyl) 3-methylbutanoate.

Molecular Properties

Compound Name(5-methyl-2-prop-1-en-2-ylhex-4-enyl) 3-methylbutanoate
PubChem CID527271
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(5-methyl-2-prop-1-en-2-ylhex-4-enyl) 3-methylbutanoate
SMILESC=C(C)C(CC=C(C)C)COC(=O)CC(C)C
InChIInChI=1S/C15H26O2/c1-11(2)7-8-14(13(5)6)10-17-15(16)9-12(3)4/h7,12,14H,5,8-10H2,1-4,6H3
InChIKeyWFRXIBJXHAPSPP-UHFFFAOYSA-N
XLogP4.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-prop-1-en-2-ylhex-4-enyl) 3-methylbutanoate?
The IUPAC name of (5-methyl-2-prop-1-en-2-ylhex-4-enyl) 3-methylbutanoate (CID 527271) is (5-methyl-2-prop-1-en-2-ylhex-4-enyl) 3-methylbutanoate.
What is the SMILES notation for (5-methyl-2-prop-1-en-2-ylhex-4-enyl) 3-methylbutanoate?
The canonical SMILES for (5-methyl-2-prop-1-en-2-ylhex-4-enyl) 3-methylbutanoate is C=C(C)C(CC=C(C)C)COC(=O)CC(C)C.
What is the InChIKey of (5-methyl-2-prop-1-en-2-ylhex-4-enyl) 3-methylbutanoate?
The InChIKey is WFRXIBJXHAPSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-11(2)7-8-14(13(5)6)10-17-15(16)9-12(3)4/h7,12,14H,5,8-10H2,1-4,6H3.
What are the key properties of (5-methyl-2-prop-1-en-2-ylhex-4-enyl) 3-methylbutanoate?
(5-methyl-2-prop-1-en-2-ylhex-4-enyl) 3-methylbutanoate has a molecular weight of 238.37 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-prop-1-en-2-ylhex-4-enyl) 3-methylbutanoate is sourced from PubChem (CID 527271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).