ethyl (E,4S,6S,8R,10S)-4,6,8,10-tetramethyl-11-(oxan-2-yloxy)undec-2-enoate

C22H40O4 — CID 175678463

IUPACethyl (E,4S,6S,8R,10S)-4,6,8,10-tetramethyl-11-(oxan-2-yloxy)undec-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@H](C)COC1CCCCO1
InChIInChI=1S/C22H40O4/c1-6-24-21(23)11-10-17(2)13-18(3)14-19(4)15-20(5)16-26-22-9-7-8-12-25-22/h10-11,17-20,22H,6-9,12-16H2,1-5H3/b11-10+/t17-,18-,19-,20+,22?/m1/s1
InChIKeyIOYLZIGYKHDRLR-RDLMZSCHSA-N
MW368.56 g/mol
LogP5.36
Rot. Bonds12

About ethyl (E,4S,6S,8R,10S)-4,6,8,10-tetramethyl-11-(oxan-2-yloxy)undec-2-enoate

ethyl (E,4S,6S,8R,10S)-4,6,8,10-tetramethyl-11-(oxan-2-yloxy)undec-2-enoate (PubChem CID 175678463) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is ethyl (E,4S,6S,8R,10S)-4,6,8,10-tetramethyl-11-(oxan-2-yloxy)undec-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S,6S,8R,10S)-4,6,8,10-tetramethyl-11-(oxan-2-yloxy)undec-2-enoate
PubChem CID175678463
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Nameethyl (E,4S,6S,8R,10S)-4,6,8,10-tetramethyl-11-(oxan-2-yloxy)undec-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@H](C)COC1CCCCO1
InChIInChI=1S/C22H40O4/c1-6-24-21(23)11-10-17(2)13-18(3)14-19(4)15-20(5)16-26-22-9-7-8-12-25-22/h10-11,17-20,22H,6-9,12-16H2,1-5H3/b11-10+/t17-,18-,19-,20+,22?/m1/s1
InChIKeyIOYLZIGYKHDRLR-RDLMZSCHSA-N
XLogP5.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S,6S,8R,10S)-4,6,8,10-tetramethyl-11-(oxan-2-yloxy)undec-2-enoate?
The IUPAC name of ethyl (E,4S,6S,8R,10S)-4,6,8,10-tetramethyl-11-(oxan-2-yloxy)undec-2-enoate (CID 175678463) is ethyl (E,4S,6S,8R,10S)-4,6,8,10-tetramethyl-11-(oxan-2-yloxy)undec-2-enoate.
What is the SMILES notation for ethyl (E,4S,6S,8R,10S)-4,6,8,10-tetramethyl-11-(oxan-2-yloxy)undec-2-enoate?
The canonical SMILES for ethyl (E,4S,6S,8R,10S)-4,6,8,10-tetramethyl-11-(oxan-2-yloxy)undec-2-enoate is CCOC(=O)/C=C/[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@H](C)COC1CCCCO1.
What is the InChIKey of ethyl (E,4S,6S,8R,10S)-4,6,8,10-tetramethyl-11-(oxan-2-yloxy)undec-2-enoate?
The InChIKey is IOYLZIGYKHDRLR-RDLMZSCHSA-N. The full InChI is InChI=1S/C22H40O4/c1-6-24-21(23)11-10-17(2)13-18(3)14-19(4)15-20(5)16-26-22-9-7-8-12-25-22/h10-11,17-20,22H,6-9,12-16H2,1-5H3/b11-10+/t17-,18-,19-,20+,22?/m1/s1.
What are the key properties of ethyl (E,4S,6S,8R,10S)-4,6,8,10-tetramethyl-11-(oxan-2-yloxy)undec-2-enoate?
ethyl (E,4S,6S,8R,10S)-4,6,8,10-tetramethyl-11-(oxan-2-yloxy)undec-2-enoate has a molecular weight of 368.56 g/mol, XLogP of 5.36, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S,6S,8R,10S)-4,6,8,10-tetramethyl-11-(oxan-2-yloxy)undec-2-enoate is sourced from PubChem (CID 175678463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).