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

C15H26O2 — CID 6429173

IUPAC(5-methyl-2-prop-1-en-2-ylhex-5-enyl) 2-methylbutanoate
SMILESC=C(C)CCC(COC(=O)C(C)CC)C(=C)C
InChIInChI=1S/C15H26O2/c1-7-13(6)15(16)17-10-14(12(4)5)9-8-11(2)3/h13-14H,2,4,7-10H2,1,3,5-6H3
InChIKeyIBKFLDWCDDVSDC-UHFFFAOYSA-N
MW238.37 g/mol
LogP4.12
Rot. Bonds8

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

(5-methyl-2-prop-1-en-2-ylhex-5-enyl) 2-methylbutanoate (PubChem CID 6429173) 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-5-enyl) 2-methylbutanoate.

Molecular Properties

Compound Name(5-methyl-2-prop-1-en-2-ylhex-5-enyl) 2-methylbutanoate
PubChem CID6429173
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(5-methyl-2-prop-1-en-2-ylhex-5-enyl) 2-methylbutanoate
SMILESC=C(C)CCC(COC(=O)C(C)CC)C(=C)C
InChIInChI=1S/C15H26O2/c1-7-13(6)15(16)17-10-14(12(4)5)9-8-11(2)3/h13-14H,2,4,7-10H2,1,3,5-6H3
InChIKeyIBKFLDWCDDVSDC-UHFFFAOYSA-N
XLogP4.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
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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Related Compounds

Citronellyl propionate
CID 8834
Citronellyl butyrate
CID 8835
Rhodinyl acetate
CID 8833
Citronellyl isobutyrate
CID 60985
Citronellyl valerate
CID 61416
Citronellyl isovalerate
CID 111440
Rhodinyl propionate
CID 25113548
Rhodinyl butyrate, (+-)-
CID 61093
Hexyl 2-methyl-4-pentenoate
CID 57351134
Rhodinyl isovalerate
CID 25113547
Rhodinyl butyrate
CID 71587790
Rhodinyl isobutyrate
CID 71587859

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-prop-1-en-2-ylhex-5-enyl) 2-methylbutanoate?
The IUPAC name of (5-methyl-2-prop-1-en-2-ylhex-5-enyl) 2-methylbutanoate (CID 6429173) is (5-methyl-2-prop-1-en-2-ylhex-5-enyl) 2-methylbutanoate.
What is the SMILES notation for (5-methyl-2-prop-1-en-2-ylhex-5-enyl) 2-methylbutanoate?
The canonical SMILES for (5-methyl-2-prop-1-en-2-ylhex-5-enyl) 2-methylbutanoate is C=C(C)CCC(COC(=O)C(C)CC)C(=C)C.
What is the InChIKey of (5-methyl-2-prop-1-en-2-ylhex-5-enyl) 2-methylbutanoate?
The InChIKey is IBKFLDWCDDVSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-7-13(6)15(16)17-10-14(12(4)5)9-8-11(2)3/h13-14H,2,4,7-10H2,1,3,5-6H3.
What are the key properties of (5-methyl-2-prop-1-en-2-ylhex-5-enyl) 2-methylbutanoate?
(5-methyl-2-prop-1-en-2-ylhex-5-enyl) 2-methylbutanoate has a molecular weight of 238.37 g/mol, XLogP of 4.12, 8 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-5-enyl) 2-methylbutanoate is sourced from PubChem (CID 6429173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).