(3E,5E,7Z,9E,11E)-2-chloro-3,4,5,6,7,8,9,10,12-nonamethyl-11-(2-methylbutan-2-yl)tetradeca-1,3,5,7,9,11-hexaene

C28H45Cl — CID 129142433

IUPAC(3E,5E,7Z,9E,11E)-2-chloro-3,4,5,6,7,8,9,10,12-nonamethyl-11-(2-methylbutan-2-yl)tetradeca-1,3,5,7,9,11-hexaene
SMILESC=C(Cl)/C(C)=C(C)/C(C)=C(C)/C(C)=C(C)\C(C)=C(C)\C(=C(/C)CC)C(C)(C)CC
InChIInChI=1S/C28H45Cl/c1-15-17(3)27(28(13,14)16-2)25(11)23(9)21(7)19(5)18(4)20(6)22(8)24(10)26(12)29/h12,15-16H2,1-11,13-14H3/b20-18+,21-19-,24-22+,25-23+,27-17-
InChIKeyZDFDYXNQIMFNSV-LJLZDIQESA-N
MW417.12 g/mol
LogP10.25
Rot. Bonds8

About (3E,5E,7Z,9E,11E)-2-chloro-3,4,5,6,7,8,9,10,12-nonamethyl-11-(2-methylbutan-2-yl)tetradeca-1,3,5,7,9,11-hexaene

(3E,5E,7Z,9E,11E)-2-chloro-3,4,5,6,7,8,9,10,12-nonamethyl-11-(2-methylbutan-2-yl)tetradeca-1,3,5,7,9,11-hexaene (PubChem CID 129142433) has the molecular formula C28H45Cl and a molecular weight of 417.12 g/mol. Its IUPAC name is (3E,5E,7Z,9E,11E)-2-chloro-3,4,5,6,7,8,9,10,12-nonamethyl-11-(2-methylbutan-2-yl)tetradeca-1,3,5,7,9,11-hexaene.

Molecular Properties

Compound Name(3E,5E,7Z,9E,11E)-2-chloro-3,4,5,6,7,8,9,10,12-nonamethyl-11-(2-methylbutan-2-yl)tetradeca-1,3,5,7,9,11-hexaene
PubChem CID129142433
Molecular FormulaC28H45Cl
Molecular Weight417.12 g/mol
Exact Mass416.32
IUPAC Name(3E,5E,7Z,9E,11E)-2-chloro-3,4,5,6,7,8,9,10,12-nonamethyl-11-(2-methylbutan-2-yl)tetradeca-1,3,5,7,9,11-hexaene
SMILESC=C(Cl)/C(C)=C(C)/C(C)=C(C)/C(C)=C(C)\C(C)=C(C)\C(=C(/C)CC)C(C)(C)CC
InChIInChI=1S/C28H45Cl/c1-15-17(3)27(28(13,14)16-2)25(11)23(9)21(7)19(5)18(4)20(6)22(8)24(10)26(12)29/h12,15-16H2,1-11,13-14H3/b20-18+,21-19-,24-22+,25-23+,27-17-
InChIKeyZDFDYXNQIMFNSV-LJLZDIQESA-N
XLogP10.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.12
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (3E,5E,7Z,9E,11E)-2-chloro-3,4,5,6,7,8,9,10,12-nonamethyl-11-(2-methylbutan-2-yl)tetradeca-1,3,5,7,9,11-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,5E,7Z,9E,11E)-2-chloro-3,4,5,6,7,8,9,10,12-nonamethyl-11-(2-methylbutan-2-yl)tetradeca-1,3,5,7,9,11-hexaene?
The IUPAC name of (3E,5E,7Z,9E,11E)-2-chloro-3,4,5,6,7,8,9,10,12-nonamethyl-11-(2-methylbutan-2-yl)tetradeca-1,3,5,7,9,11-hexaene (CID 129142433) is (3E,5E,7Z,9E,11E)-2-chloro-3,4,5,6,7,8,9,10,12-nonamethyl-11-(2-methylbutan-2-yl)tetradeca-1,3,5,7,9,11-hexaene.
What is the SMILES notation for (3E,5E,7Z,9E,11E)-2-chloro-3,4,5,6,7,8,9,10,12-nonamethyl-11-(2-methylbutan-2-yl)tetradeca-1,3,5,7,9,11-hexaene?
The canonical SMILES for (3E,5E,7Z,9E,11E)-2-chloro-3,4,5,6,7,8,9,10,12-nonamethyl-11-(2-methylbutan-2-yl)tetradeca-1,3,5,7,9,11-hexaene is C=C(Cl)/C(C)=C(C)/C(C)=C(C)/C(C)=C(C)\C(C)=C(C)\C(=C(/C)CC)C(C)(C)CC.
What is the InChIKey of (3E,5E,7Z,9E,11E)-2-chloro-3,4,5,6,7,8,9,10,12-nonamethyl-11-(2-methylbutan-2-yl)tetradeca-1,3,5,7,9,11-hexaene?
The InChIKey is ZDFDYXNQIMFNSV-LJLZDIQESA-N. The full InChI is InChI=1S/C28H45Cl/c1-15-17(3)27(28(13,14)16-2)25(11)23(9)21(7)19(5)18(4)20(6)22(8)24(10)26(12)29/h12,15-16H2,1-11,13-14H3/b20-18+,21-19-,24-22+,25-23+,27-17-.
What are the key properties of (3E,5E,7Z,9E,11E)-2-chloro-3,4,5,6,7,8,9,10,12-nonamethyl-11-(2-methylbutan-2-yl)tetradeca-1,3,5,7,9,11-hexaene?
(3E,5E,7Z,9E,11E)-2-chloro-3,4,5,6,7,8,9,10,12-nonamethyl-11-(2-methylbutan-2-yl)tetradeca-1,3,5,7,9,11-hexaene has a molecular weight of 417.12 g/mol, XLogP of 10.25, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7Z,9E,11E)-2-chloro-3,4,5,6,7,8,9,10,12-nonamethyl-11-(2-methylbutan-2-yl)tetradeca-1,3,5,7,9,11-hexaene is sourced from PubChem (CID 129142433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).