3-methylbutyl 6-methyl-2,3-bis(3-methylbutyl)hept-2-enoate

C23H44O2 — CID 175036487

IUPAC3-methylbutyl 6-methyl-2,3-bis(3-methylbutyl)hept-2-enoate
SMILESCC(C)CCOC(=O)C(CCC(C)C)=C(CCC(C)C)CCC(C)C
InChIInChI=1S/C23H44O2/c1-17(2)9-12-21(13-10-18(3)4)22(14-11-19(5)6)23(24)25-16-15-20(7)8/h17-20H,9-16H2,1-8H3
InChIKeyHSTAJZQURIEDDC-UHFFFAOYSA-N
MW352.60 g/mol
LogP7.18
Rot. Bonds13

About 3-methylbutyl 6-methyl-2,3-bis(3-methylbutyl)hept-2-enoate

3-methylbutyl 6-methyl-2,3-bis(3-methylbutyl)hept-2-enoate (PubChem CID 175036487) has the molecular formula C23H44O2 and a molecular weight of 352.60 g/mol. Its IUPAC name is 3-methylbutyl 6-methyl-2,3-bis(3-methylbutyl)hept-2-enoate.

Molecular Properties

Compound Name3-methylbutyl 6-methyl-2,3-bis(3-methylbutyl)hept-2-enoate
PubChem CID175036487
Molecular FormulaC23H44O2
Molecular Weight352.60 g/mol
Exact Mass352.33
IUPAC Name3-methylbutyl 6-methyl-2,3-bis(3-methylbutyl)hept-2-enoate
SMILESCC(C)CCOC(=O)C(CCC(C)C)=C(CCC(C)C)CCC(C)C
InChIInChI=1S/C23H44O2/c1-17(2)9-12-21(13-10-18(3)4)22(14-11-19(5)6)23(24)25-16-15-20(7)8/h17-20H,9-16H2,1-8H3
InChIKeyHSTAJZQURIEDDC-UHFFFAOYSA-N
XLogP7.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.60
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(3-methylbutyl) (Z)-2,3-diethylbut-2-enedioate
CID 174863157
6-methyl-2,3-bis(3-methylbutyl)hept-2-enoic acid
CID 141138216
chloro 3-methylbutyl carbonate
CID 22341746
2-O-tert-butyl 1-O-(3-methylbutyl) oxalate
CID 56996689
3-methylbutyl (3S)-3-hydroxy-2-methylidenebutanoate
CID 163031140
bis(4-methylpentyl) oxalate
CID 6420411
bis(3-methylbutyl) tetradecanedioate
CID 87116358
3-methylbutyl acetate;oxophosphanium
CID 159706016
3-methylbutyl (2S)-2-amino-3-methylpentanoate
CID 61279066
3-methylbutyl 2-methylideneoctanoate
CID 174563366
3-methylbutyl 2-oxopropanoate;6-methyl-2-oxoheptanoic acid
CID 158476016
bis(14-methylpentadecyl) oxalate
CID 88541014

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 6-methyl-2,3-bis(3-methylbutyl)hept-2-enoate?
The IUPAC name of 3-methylbutyl 6-methyl-2,3-bis(3-methylbutyl)hept-2-enoate (CID 175036487) is 3-methylbutyl 6-methyl-2,3-bis(3-methylbutyl)hept-2-enoate.
What is the SMILES notation for 3-methylbutyl 6-methyl-2,3-bis(3-methylbutyl)hept-2-enoate?
The canonical SMILES for 3-methylbutyl 6-methyl-2,3-bis(3-methylbutyl)hept-2-enoate is CC(C)CCOC(=O)C(CCC(C)C)=C(CCC(C)C)CCC(C)C.
What is the InChIKey of 3-methylbutyl 6-methyl-2,3-bis(3-methylbutyl)hept-2-enoate?
The InChIKey is HSTAJZQURIEDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O2/c1-17(2)9-12-21(13-10-18(3)4)22(14-11-19(5)6)23(24)25-16-15-20(7)8/h17-20H,9-16H2,1-8H3.
What are the key properties of 3-methylbutyl 6-methyl-2,3-bis(3-methylbutyl)hept-2-enoate?
3-methylbutyl 6-methyl-2,3-bis(3-methylbutyl)hept-2-enoate has a molecular weight of 352.60 g/mol, XLogP of 7.18, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 6-methyl-2,3-bis(3-methylbutyl)hept-2-enoate is sourced from PubChem (CID 175036487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).