(5E,8E)-2-[(4Z,7E)-cyclododeca-4,7-dien-1-yl]-2,6,10,10-tetramethyl-1-oxacyclododeca-5,8-diene

C27H44O — CID 66649819

IUPAC(5E,8E)-2-[(4Z,7E)-cyclododeca-4,7-dien-1-yl]-2,6,10,10-tetramethyl-1-oxacyclododeca-5,8-diene
SMILESC/C1=C\CCC(C)(C2CC/C=C\C/C=C/CCCC2)OCCC(C)(C)/C=C/C1
InChIInChI=1S/C27H44O/c1-24-16-14-20-26(2,3)22-23-28-27(4,21-15-17-24)25-18-12-10-8-6-5-7-9-11-13-19-25/h5-6,9,11,14,17,20,25H,7-8,10,12-13,15-16,18-19,21-23H2,1-4H3/b6-5+,11-9-,20-14+,24-17+
InChIKeyDMEZCCXNDZDSIA-MSYPLSFASA-N
MW384.65 g/mol
LogP8.34
Rot. Bonds1

About (5E,8E)-2-[(4Z,7E)-cyclododeca-4,7-dien-1-yl]-2,6,10,10-tetramethyl-1-oxacyclododeca-5,8-diene

(5E,8E)-2-[(4Z,7E)-cyclododeca-4,7-dien-1-yl]-2,6,10,10-tetramethyl-1-oxacyclododeca-5,8-diene (PubChem CID 66649819) has the molecular formula C27H44O and a molecular weight of 384.65 g/mol. Its IUPAC name is (5E,8E)-2-[(4Z,7E)-cyclododeca-4,7-dien-1-yl]-2,6,10,10-tetramethyl-1-oxacyclododeca-5,8-diene.

Molecular Properties

Compound Name(5E,8E)-2-[(4Z,7E)-cyclododeca-4,7-dien-1-yl]-2,6,10,10-tetramethyl-1-oxacyclododeca-5,8-diene
PubChem CID66649819
Molecular FormulaC27H44O
Molecular Weight384.65 g/mol
Exact Mass384.34
IUPAC Name(5E,8E)-2-[(4Z,7E)-cyclododeca-4,7-dien-1-yl]-2,6,10,10-tetramethyl-1-oxacyclododeca-5,8-diene
SMILESC/C1=C\CCC(C)(C2CC/C=C\C/C=C/CCCC2)OCCC(C)(C)/C=C/C1
InChIInChI=1S/C27H44O/c1-24-16-14-20-26(2,3)22-23-28-27(4,21-15-17-24)25-18-12-10-8-6-5-7-9-11-13-19-25/h5-6,9,11,14,17,20,25H,7-8,10,12-13,15-16,18-19,21-23H2,1-4H3/b6-5+,11-9-,20-14+,24-17+
InChIKeyDMEZCCXNDZDSIA-MSYPLSFASA-N
XLogP8.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.65
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E,8E)-2-[(4Z,7E)-cyclododeca-4,7-dien-1-yl]-2,6,10,10-tetramethyl-1-oxacyclododeca-5,8-diene?
The IUPAC name of (5E,8E)-2-[(4Z,7E)-cyclododeca-4,7-dien-1-yl]-2,6,10,10-tetramethyl-1-oxacyclododeca-5,8-diene (CID 66649819) is (5E,8E)-2-[(4Z,7E)-cyclododeca-4,7-dien-1-yl]-2,6,10,10-tetramethyl-1-oxacyclododeca-5,8-diene.
What is the SMILES notation for (5E,8E)-2-[(4Z,7E)-cyclododeca-4,7-dien-1-yl]-2,6,10,10-tetramethyl-1-oxacyclododeca-5,8-diene?
The canonical SMILES for (5E,8E)-2-[(4Z,7E)-cyclododeca-4,7-dien-1-yl]-2,6,10,10-tetramethyl-1-oxacyclododeca-5,8-diene is C/C1=C\CCC(C)(C2CC/C=C\C/C=C/CCCC2)OCCC(C)(C)/C=C/C1.
What is the InChIKey of (5E,8E)-2-[(4Z,7E)-cyclododeca-4,7-dien-1-yl]-2,6,10,10-tetramethyl-1-oxacyclododeca-5,8-diene?
The InChIKey is DMEZCCXNDZDSIA-MSYPLSFASA-N. The full InChI is InChI=1S/C27H44O/c1-24-16-14-20-26(2,3)22-23-28-27(4,21-15-17-24)25-18-12-10-8-6-5-7-9-11-13-19-25/h5-6,9,11,14,17,20,25H,7-8,10,12-13,15-16,18-19,21-23H2,1-4H3/b6-5+,11-9-,20-14+,24-17+.
What are the key properties of (5E,8E)-2-[(4Z,7E)-cyclododeca-4,7-dien-1-yl]-2,6,10,10-tetramethyl-1-oxacyclododeca-5,8-diene?
(5E,8E)-2-[(4Z,7E)-cyclododeca-4,7-dien-1-yl]-2,6,10,10-tetramethyl-1-oxacyclododeca-5,8-diene has a molecular weight of 384.65 g/mol, XLogP of 8.34, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,8E)-2-[(4Z,7E)-cyclododeca-4,7-dien-1-yl]-2,6,10,10-tetramethyl-1-oxacyclododeca-5,8-diene is sourced from PubChem (CID 66649819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).