(4Z,6Z)-5,7-ditert-butyl-3,4,9,9-tetramethyl-6-(2-methylbutan-2-yl)-8-methylideneundeca-4,6-diene

C29H54 — CID 177164118

IUPAC(4Z,6Z)-5,7-ditert-butyl-3,4,9,9-tetramethyl-6-(2-methylbutan-2-yl)-8-methylideneundeca-4,6-diene
SMILESC=C(/C(=C(C(=C(\C)C(C)CC)\C(C)(C)C)/C(C)(C)CC)C(C)(C)C)C(C)(C)CC
InChIInChI=1S/C29H54/c1-17-20(4)21(5)23(26(7,8)9)25(29(15,16)19-3)24(27(10,11)12)22(6)28(13,14)18-2/h20H,6,17-19H2,1-5,7-16H3/b23-21+,25-24-
InChIKeySXNYZEWYDMCGIB-UNGFZDNBSA-N
MW402.75 g/mol
LogP10.17
Rot. Bonds8

About (4Z,6Z)-5,7-ditert-butyl-3,4,9,9-tetramethyl-6-(2-methylbutan-2-yl)-8-methylideneundeca-4,6-diene

(4Z,6Z)-5,7-ditert-butyl-3,4,9,9-tetramethyl-6-(2-methylbutan-2-yl)-8-methylideneundeca-4,6-diene (PubChem CID 177164118) has the molecular formula C29H54 and a molecular weight of 402.75 g/mol. Its IUPAC name is (4Z,6Z)-5,7-ditert-butyl-3,4,9,9-tetramethyl-6-(2-methylbutan-2-yl)-8-methylideneundeca-4,6-diene.

Molecular Properties

Compound Name(4Z,6Z)-5,7-ditert-butyl-3,4,9,9-tetramethyl-6-(2-methylbutan-2-yl)-8-methylideneundeca-4,6-diene
PubChem CID177164118
Molecular FormulaC29H54
Molecular Weight402.75 g/mol
Exact Mass402.42
IUPAC Name(4Z,6Z)-5,7-ditert-butyl-3,4,9,9-tetramethyl-6-(2-methylbutan-2-yl)-8-methylideneundeca-4,6-diene
SMILESC=C(/C(=C(C(=C(\C)C(C)CC)\C(C)(C)C)/C(C)(C)CC)C(C)(C)C)C(C)(C)CC
InChIInChI=1S/C29H54/c1-17-20(4)21(5)23(26(7,8)9)25(29(15,16)19-3)24(27(10,11)12)22(6)28(13,14)18-2/h20H,6,17-19H2,1-5,7-16H3/b23-21+,25-24-
InChIKeySXNYZEWYDMCGIB-UNGFZDNBSA-N
XLogP10.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.75
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 11747713
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gamma-Pinacene
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beta-Pinacene
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delta-Araneosene
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CID 445186
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Frequently Asked Questions

What is the IUPAC name of (4Z,6Z)-5,7-ditert-butyl-3,4,9,9-tetramethyl-6-(2-methylbutan-2-yl)-8-methylideneundeca-4,6-diene?
The IUPAC name of (4Z,6Z)-5,7-ditert-butyl-3,4,9,9-tetramethyl-6-(2-methylbutan-2-yl)-8-methylideneundeca-4,6-diene (CID 177164118) is (4Z,6Z)-5,7-ditert-butyl-3,4,9,9-tetramethyl-6-(2-methylbutan-2-yl)-8-methylideneundeca-4,6-diene.
What is the SMILES notation for (4Z,6Z)-5,7-ditert-butyl-3,4,9,9-tetramethyl-6-(2-methylbutan-2-yl)-8-methylideneundeca-4,6-diene?
The canonical SMILES for (4Z,6Z)-5,7-ditert-butyl-3,4,9,9-tetramethyl-6-(2-methylbutan-2-yl)-8-methylideneundeca-4,6-diene is C=C(/C(=C(C(=C(\C)C(C)CC)\C(C)(C)C)/C(C)(C)CC)C(C)(C)C)C(C)(C)CC.
What is the InChIKey of (4Z,6Z)-5,7-ditert-butyl-3,4,9,9-tetramethyl-6-(2-methylbutan-2-yl)-8-methylideneundeca-4,6-diene?
The InChIKey is SXNYZEWYDMCGIB-UNGFZDNBSA-N. The full InChI is InChI=1S/C29H54/c1-17-20(4)21(5)23(26(7,8)9)25(29(15,16)19-3)24(27(10,11)12)22(6)28(13,14)18-2/h20H,6,17-19H2,1-5,7-16H3/b23-21+,25-24-.
What are the key properties of (4Z,6Z)-5,7-ditert-butyl-3,4,9,9-tetramethyl-6-(2-methylbutan-2-yl)-8-methylideneundeca-4,6-diene?
(4Z,6Z)-5,7-ditert-butyl-3,4,9,9-tetramethyl-6-(2-methylbutan-2-yl)-8-methylideneundeca-4,6-diene has a molecular weight of 402.75 g/mol, XLogP of 10.17, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6Z)-5,7-ditert-butyl-3,4,9,9-tetramethyl-6-(2-methylbutan-2-yl)-8-methylideneundeca-4,6-diene is sourced from PubChem (CID 177164118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).