2-methylpentan-3-yl 4,7,7-trimethylocta-4,5-dienoate

C17H30O2 — CID 126626054

IUPAC2-methylpentan-3-yl 4,7,7-trimethylocta-4,5-dienoate
SMILESCCC(OC(=O)CCC(C)=C=CC(C)(C)C)C(C)C
InChIInChI=1S/C17H30O2/c1-8-15(13(2)3)19-16(18)10-9-14(4)11-12-17(5,6)7/h12-13,15H,8-10H2,1-7H3
InChIKeyVBTFEALQDXTBHH-UHFFFAOYSA-N
MW266.42 g/mol
LogP4.89
Rot. Bonds6

About 2-methylpentan-3-yl 4,7,7-trimethylocta-4,5-dienoate

2-methylpentan-3-yl 4,7,7-trimethylocta-4,5-dienoate (PubChem CID 126626054) has the molecular formula C17H30O2 and a molecular weight of 266.42 g/mol. Its IUPAC name is 2-methylpentan-3-yl 4,7,7-trimethylocta-4,5-dienoate.

Molecular Properties

Compound Name2-methylpentan-3-yl 4,7,7-trimethylocta-4,5-dienoate
PubChem CID126626054
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Name2-methylpentan-3-yl 4,7,7-trimethylocta-4,5-dienoate
SMILESCCC(OC(=O)CCC(C)=C=CC(C)(C)C)C(C)C
InChIInChI=1S/C17H30O2/c1-8-15(13(2)3)19-16(18)10-9-14(4)11-12-17(5,6)7/h12-13,15H,8-10H2,1-7H3
InChIKeyVBTFEALQDXTBHH-UHFFFAOYSA-N
XLogP4.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.42
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-O-(2-methylpentan-3-yl) 1-O-propyl butanedioate
CID 91702541
1-O-but-3-yn-2-yl 5-O-(2-methylpentan-3-yl) pentanedioate
CID 91708448
4-O-(2-methylpentan-3-yl) 1-O-tetradecyl butanedioate
CID 91710579
1-O-icosyl 4-O-(2-methylpentan-3-yl) butanedioate
CID 91710584
2,5-dimethylhexan-3-yl butanoate
CID 166735096
4-O-(3,3-dimethylbutan-2-yl) 1-O-propyl butanedioate
CID 91702542
1-O-[(E)-hex-3-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate
CID 91706711
2-methylpentan-3-yl (3Z,6Z)-nona-3,6-dienoate
CID 155014233
4-O-(2-methylpentan-3-yl) 1-O-(3-phenylpropyl) butanedioate
CID 91710210
1-O-(2-fluorophenyl) 4-O-(2-methylpentan-3-yl) butanedioate
CID 91731978
4-O-(2-methylpentan-3-yl) 1-O-(2-propan-2-yloxyphenyl) butanedioate
CID 91704635
5-O-(2-methylpentan-3-yl) 1-O-(4-methylpentyl) pentanedioate
CID 91706911

Frequently Asked Questions

What is the IUPAC name of 2-methylpentan-3-yl 4,7,7-trimethylocta-4,5-dienoate?
The IUPAC name of 2-methylpentan-3-yl 4,7,7-trimethylocta-4,5-dienoate (CID 126626054) is 2-methylpentan-3-yl 4,7,7-trimethylocta-4,5-dienoate.
What is the SMILES notation for 2-methylpentan-3-yl 4,7,7-trimethylocta-4,5-dienoate?
The canonical SMILES for 2-methylpentan-3-yl 4,7,7-trimethylocta-4,5-dienoate is CCC(OC(=O)CCC(C)=C=CC(C)(C)C)C(C)C.
What is the InChIKey of 2-methylpentan-3-yl 4,7,7-trimethylocta-4,5-dienoate?
The InChIKey is VBTFEALQDXTBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O2/c1-8-15(13(2)3)19-16(18)10-9-14(4)11-12-17(5,6)7/h12-13,15H,8-10H2,1-7H3.
What are the key properties of 2-methylpentan-3-yl 4,7,7-trimethylocta-4,5-dienoate?
2-methylpentan-3-yl 4,7,7-trimethylocta-4,5-dienoate has a molecular weight of 266.42 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentan-3-yl 4,7,7-trimethylocta-4,5-dienoate is sourced from PubChem (CID 126626054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).