ethyl 3,7,11,11-tetramethyldodeca-3,4-dienoate

C18H32O2 — CID 21437693

IUPACethyl 3,7,11,11-tetramethyldodeca-3,4-dienoate
SMILESCCOC(=O)CC(C)=C=CCC(C)CCCC(C)(C)C
InChIInChI=1S/C18H32O2/c1-7-20-17(19)14-16(3)11-8-10-15(2)12-9-13-18(4,5)6/h8,15H,7,9-10,12-14H2,1-6H3
InChIKeyXNFVWHBCRJDWBJ-UHFFFAOYSA-N
MW280.45 g/mol
LogP5.28
Rot. Bonds8

About ethyl 3,7,11,11-tetramethyldodeca-3,4-dienoate

ethyl 3,7,11,11-tetramethyldodeca-3,4-dienoate (PubChem CID 21437693) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is ethyl 3,7,11,11-tetramethyldodeca-3,4-dienoate.

Molecular Properties

Compound Nameethyl 3,7,11,11-tetramethyldodeca-3,4-dienoate
PubChem CID21437693
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Nameethyl 3,7,11,11-tetramethyldodeca-3,4-dienoate
SMILESCCOC(=O)CC(C)=C=CCC(C)CCCC(C)(C)C
InChIInChI=1S/C18H32O2/c1-7-20-17(19)14-16(3)11-8-10-15(2)12-9-13-18(4,5)6/h8,15H,7,9-10,12-14H2,1-6H3
InChIKeyXNFVWHBCRJDWBJ-UHFFFAOYSA-N
XLogP5.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3,7,11-trimethyltrideca-3,4,10-trienoate
CID 54482685
ethyl (3R)-3,7,7-trimethyloctanoate
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ethyl (2E,4E)-3,4,5,7,11,11-hexamethyldodeca-2,4-dienoate
CID 21437666
6,10,10-trimethylundec-3-en-2-one
CID 54202410
methyl (2E,4E)-3,7,11,11-tetramethyldodeca-2,4-dienoate
CID 21437723
methyl 3,20,20-trimethylhenicosanoate
CID 568121
ethyl 4-methyl-8-oxooctanoate
CID 71371354
diethyl propanedioate;3-methylpentane
CID 174912983
ethyl 5-hydroxy-11-methoxy-7,11-dimethyl-3-oxododecanoate
CID 13390964
2,2,6-trimethyloctane
CID 522006
ethyl 3-oxobutanoate;propan-2-ol
CID 22062382
diethyl 3-methylheptanedioate
CID 121008602

Frequently Asked Questions

What is the IUPAC name of ethyl 3,7,11,11-tetramethyldodeca-3,4-dienoate?
The IUPAC name of ethyl 3,7,11,11-tetramethyldodeca-3,4-dienoate (CID 21437693) is ethyl 3,7,11,11-tetramethyldodeca-3,4-dienoate.
What is the SMILES notation for ethyl 3,7,11,11-tetramethyldodeca-3,4-dienoate?
The canonical SMILES for ethyl 3,7,11,11-tetramethyldodeca-3,4-dienoate is CCOC(=O)CC(C)=C=CCC(C)CCCC(C)(C)C.
What is the InChIKey of ethyl 3,7,11,11-tetramethyldodeca-3,4-dienoate?
The InChIKey is XNFVWHBCRJDWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O2/c1-7-20-17(19)14-16(3)11-8-10-15(2)12-9-13-18(4,5)6/h8,15H,7,9-10,12-14H2,1-6H3.
What are the key properties of ethyl 3,7,11,11-tetramethyldodeca-3,4-dienoate?
ethyl 3,7,11,11-tetramethyldodeca-3,4-dienoate has a molecular weight of 280.45 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,7,11,11-tetramethyldodeca-3,4-dienoate is sourced from PubChem (CID 21437693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).