(3R,6E,10S,11E,13S,16E)-13-ethenyl-2,3,6,10,13,17,21-heptamethyldocosa-1,6,11,16,20-pentaene

C31H52 — CID 163029768

IUPAC(3R,6E,10S,11E,13S,16E)-13-ethenyl-2,3,6,10,13,17,21-heptamethyldocosa-1,6,11,16,20-pentaene
SMILESC=C[C@@](C)(/C=C/[C@@H](C)CC/C=C(\C)CC[C@@H](C)C(=C)C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C31H52/c1-11-31(10,23-14-19-27(6)16-12-15-25(2)3)24-22-29(8)18-13-17-28(7)20-21-30(9)26(4)5/h11,15,17,19,22,24,29-30H,1,4,12-14,16,18,20-21,23H2,2-3,5-10H3/b24-22+,27-19+,28-17+/t29-,30+,31+/m0/s1
InChIKeyFJYZTSTYDFHWJY-IKTDICJESA-N
MW424.76 g/mol
LogP10.56
Rot. Bonds16

About (3R,6E,10S,11E,13S,16E)-13-ethenyl-2,3,6,10,13,17,21-heptamethyldocosa-1,6,11,16,20-pentaene

(3R,6E,10S,11E,13S,16E)-13-ethenyl-2,3,6,10,13,17,21-heptamethyldocosa-1,6,11,16,20-pentaene (PubChem CID 163029768) has the molecular formula C31H52 and a molecular weight of 424.76 g/mol. Its IUPAC name is (3R,6E,10S,11E,13S,16E)-13-ethenyl-2,3,6,10,13,17,21-heptamethyldocosa-1,6,11,16,20-pentaene.

Molecular Properties

Compound Name(3R,6E,10S,11E,13S,16E)-13-ethenyl-2,3,6,10,13,17,21-heptamethyldocosa-1,6,11,16,20-pentaene
PubChem CID163029768
Molecular FormulaC31H52
Molecular Weight424.76 g/mol
Exact Mass424.41
IUPAC Name(3R,6E,10S,11E,13S,16E)-13-ethenyl-2,3,6,10,13,17,21-heptamethyldocosa-1,6,11,16,20-pentaene
SMILESC=C[C@@](C)(/C=C/[C@@H](C)CC/C=C(\C)CC[C@@H](C)C(=C)C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C31H52/c1-11-31(10,23-14-19-27(6)16-12-15-25(2)3)24-22-29(8)18-13-17-28(7)20-21-30(9)26(4)5/h11,15,17,19,22,24,29-30H,1,4,12-14,16,18,20-21,23H2,2-3,5-10H3/b24-22+,27-19+,28-17+/t29-,30+,31+/m0/s1
InChIKeyFJYZTSTYDFHWJY-IKTDICJESA-N
XLogP10.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.76
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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epsilon-Carotene
CID 446439
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CID 79032
Delta-Carotene
CID 6384254
Casbene
CID 5280437
epsilon,psi-Carotene, (6R)-
CID 5281230
(6R,6'R)-epsilon-carotene
CID 12358808
3-Methyl-1,2-didehydro-2,3-dihydrosqualene
CID 70679146

Frequently Asked Questions

What is the IUPAC name of (3R,6E,10S,11E,13S,16E)-13-ethenyl-2,3,6,10,13,17,21-heptamethyldocosa-1,6,11,16,20-pentaene?
The IUPAC name of (3R,6E,10S,11E,13S,16E)-13-ethenyl-2,3,6,10,13,17,21-heptamethyldocosa-1,6,11,16,20-pentaene (CID 163029768) is (3R,6E,10S,11E,13S,16E)-13-ethenyl-2,3,6,10,13,17,21-heptamethyldocosa-1,6,11,16,20-pentaene.
What is the SMILES notation for (3R,6E,10S,11E,13S,16E)-13-ethenyl-2,3,6,10,13,17,21-heptamethyldocosa-1,6,11,16,20-pentaene?
The canonical SMILES for (3R,6E,10S,11E,13S,16E)-13-ethenyl-2,3,6,10,13,17,21-heptamethyldocosa-1,6,11,16,20-pentaene is C=C[C@@](C)(/C=C/[C@@H](C)CC/C=C(\C)CC[C@@H](C)C(=C)C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of (3R,6E,10S,11E,13S,16E)-13-ethenyl-2,3,6,10,13,17,21-heptamethyldocosa-1,6,11,16,20-pentaene?
The InChIKey is FJYZTSTYDFHWJY-IKTDICJESA-N. The full InChI is InChI=1S/C31H52/c1-11-31(10,23-14-19-27(6)16-12-15-25(2)3)24-22-29(8)18-13-17-28(7)20-21-30(9)26(4)5/h11,15,17,19,22,24,29-30H,1,4,12-14,16,18,20-21,23H2,2-3,5-10H3/b24-22+,27-19+,28-17+/t29-,30+,31+/m0/s1.
What are the key properties of (3R,6E,10S,11E,13S,16E)-13-ethenyl-2,3,6,10,13,17,21-heptamethyldocosa-1,6,11,16,20-pentaene?
(3R,6E,10S,11E,13S,16E)-13-ethenyl-2,3,6,10,13,17,21-heptamethyldocosa-1,6,11,16,20-pentaene has a molecular weight of 424.76 g/mol, XLogP of 10.56, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6E,10S,11E,13S,16E)-13-ethenyl-2,3,6,10,13,17,21-heptamethyldocosa-1,6,11,16,20-pentaene is sourced from PubChem (CID 163029768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).