hexamethyl tetradecane-1,6,7,8,9,14-hexacarboxylate

C26H42O12 — CID 53471753

IUPAChexamethyl tetradecane-1,6,7,8,9,14-hexacarboxylate
SMILESCOC(=O)CCCCCC(C(=O)OC)C(C(=O)OC)C(C(=O)OC)C(CCCCCC(=O)OC)C(=O)OC
InChIInChI=1S/C26H42O12/c1-33-19(27)15-11-7-9-13-17(23(29)35-3)21(25(31)37-5)22(26(32)38-6)18(24(30)36-4)14-10-8-12-16-20(28)34-2/h17-18,21-22H,7-16H2,1-6H3
InChIKeyYHJCHUFEARTZCN-UHFFFAOYSA-N
MW546.61 g/mol
LogP2.39
Rot. Bonds19

About hexamethyl tetradecane-1,6,7,8,9,14-hexacarboxylate

hexamethyl tetradecane-1,6,7,8,9,14-hexacarboxylate (PubChem CID 53471753) has the molecular formula C26H42O12 and a molecular weight of 546.61 g/mol. Its IUPAC name is hexamethyl tetradecane-1,6,7,8,9,14-hexacarboxylate.

Molecular Properties

Compound Namehexamethyl tetradecane-1,6,7,8,9,14-hexacarboxylate
PubChem CID53471753
Molecular FormulaC26H42O12
Molecular Weight546.61 g/mol
Exact Mass546.27
IUPAC Namehexamethyl tetradecane-1,6,7,8,9,14-hexacarboxylate
SMILESCOC(=O)CCCCCC(C(=O)OC)C(C(=O)OC)C(C(=O)OC)C(CCCCCC(=O)OC)C(=O)OC
InChIInChI=1S/C26H42O12/c1-33-19(27)15-11-7-9-13-17(23(29)35-3)21(25(31)37-5)22(26(32)38-6)18(24(30)36-4)14-10-8-12-16-20(28)34-2/h17-18,21-22H,7-16H2,1-6H3
InChIKeyYHJCHUFEARTZCN-UHFFFAOYSA-N
XLogP2.39
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.61
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexamethyl tetradecane-1,6,7,8,9,14-hexacarboxylate?
The IUPAC name of hexamethyl tetradecane-1,6,7,8,9,14-hexacarboxylate (CID 53471753) is hexamethyl tetradecane-1,6,7,8,9,14-hexacarboxylate.
What is the SMILES notation for hexamethyl tetradecane-1,6,7,8,9,14-hexacarboxylate?
The canonical SMILES for hexamethyl tetradecane-1,6,7,8,9,14-hexacarboxylate is COC(=O)CCCCCC(C(=O)OC)C(C(=O)OC)C(C(=O)OC)C(CCCCCC(=O)OC)C(=O)OC.
What is the InChIKey of hexamethyl tetradecane-1,6,7,8,9,14-hexacarboxylate?
The InChIKey is YHJCHUFEARTZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O12/c1-33-19(27)15-11-7-9-13-17(23(29)35-3)21(25(31)37-5)22(26(32)38-6)18(24(30)36-4)14-10-8-12-16-20(28)34-2/h17-18,21-22H,7-16H2,1-6H3.
What are the key properties of hexamethyl tetradecane-1,6,7,8,9,14-hexacarboxylate?
hexamethyl tetradecane-1,6,7,8,9,14-hexacarboxylate has a molecular weight of 546.61 g/mol, XLogP of 2.39, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for hexamethyl tetradecane-1,6,7,8,9,14-hexacarboxylate is sourced from PubChem (CID 53471753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).