2,3,3-trimethyldodec-11-enoyl 2,3,3-trimethyldodec-11-enoate

C30H54O3 — CID 139914246

IUPAC2,3,3-trimethyldodec-11-enoyl 2,3,3-trimethyldodec-11-enoate
SMILESC=CCCCCCCCC(C)(C)C(C)C(=O)OC(=O)C(C)C(C)(C)CCCCCCCC=C
InChIInChI=1S/C30H54O3/c1-9-11-13-15-17-19-21-23-29(5,6)25(3)27(31)33-28(32)26(4)30(7,8)24-22-20-18-16-14-12-10-2/h9-10,25-26H,1-2,11-24H2,3-8H3
InChIKeyKBAZBKKHBMQFIG-UHFFFAOYSA-N
MW462.76 g/mol
LogP9.21
Rot. Bonds20

About 2,3,3-trimethyldodec-11-enoyl 2,3,3-trimethyldodec-11-enoate

2,3,3-trimethyldodec-11-enoyl 2,3,3-trimethyldodec-11-enoate (PubChem CID 139914246) has the molecular formula C30H54O3 and a molecular weight of 462.76 g/mol. Its IUPAC name is 2,3,3-trimethyldodec-11-enoyl 2,3,3-trimethyldodec-11-enoate.

Molecular Properties

Compound Name2,3,3-trimethyldodec-11-enoyl 2,3,3-trimethyldodec-11-enoate
PubChem CID139914246
Molecular FormulaC30H54O3
Molecular Weight462.76 g/mol
Exact Mass462.41
IUPAC Name2,3,3-trimethyldodec-11-enoyl 2,3,3-trimethyldodec-11-enoate
SMILESC=CCCCCCCCC(C)(C)C(C)C(=O)OC(=O)C(C)C(C)(C)CCCCCCCC=C
InChIInChI=1S/C30H54O3/c1-9-11-13-15-17-19-21-23-29(5,6)25(3)27(31)33-28(32)26(4)30(7,8)24-22-20-18-16-14-12-10-2/h9-10,25-26H,1-2,11-24H2,3-8H3
InChIKeyKBAZBKKHBMQFIG-UHFFFAOYSA-N
XLogP9.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.76
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,3-trimethyldodec-11-enoyl 2,3,3-trimethyldodec-11-enoate?
The IUPAC name of 2,3,3-trimethyldodec-11-enoyl 2,3,3-trimethyldodec-11-enoate (CID 139914246) is 2,3,3-trimethyldodec-11-enoyl 2,3,3-trimethyldodec-11-enoate.
What is the SMILES notation for 2,3,3-trimethyldodec-11-enoyl 2,3,3-trimethyldodec-11-enoate?
The canonical SMILES for 2,3,3-trimethyldodec-11-enoyl 2,3,3-trimethyldodec-11-enoate is C=CCCCCCCCC(C)(C)C(C)C(=O)OC(=O)C(C)C(C)(C)CCCCCCCC=C.
What is the InChIKey of 2,3,3-trimethyldodec-11-enoyl 2,3,3-trimethyldodec-11-enoate?
The InChIKey is KBAZBKKHBMQFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54O3/c1-9-11-13-15-17-19-21-23-29(5,6)25(3)27(31)33-28(32)26(4)30(7,8)24-22-20-18-16-14-12-10-2/h9-10,25-26H,1-2,11-24H2,3-8H3.
What are the key properties of 2,3,3-trimethyldodec-11-enoyl 2,3,3-trimethyldodec-11-enoate?
2,3,3-trimethyldodec-11-enoyl 2,3,3-trimethyldodec-11-enoate has a molecular weight of 462.76 g/mol, XLogP of 9.21, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethyldodec-11-enoyl 2,3,3-trimethyldodec-11-enoate is sourced from PubChem (CID 139914246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).