9-(1,1-diethoxyethyl)-15-methyl-1-prop-1-enoxyheptadecane

C27H54O3 — CID 150602122

IUPAC9-(1,1-diethoxyethyl)-15-methyl-1-prop-1-enoxyheptadecane
SMILESCC=COCCCCCCCCC(CCCCCC(C)CC)C(C)(OCC)OCC
InChIInChI=1S/C27H54O3/c1-7-23-28-24-19-14-12-11-13-17-21-26(27(6,29-9-3)30-10-4)22-18-15-16-20-25(5)8-2/h7,23,25-26H,8-22,24H2,1-6H3
InChIKeyISCAZQFMJGYHAX-UHFFFAOYSA-N
MW426.73 g/mol
LogP8.67
Rot. Bonds22

About 9-(1,1-diethoxyethyl)-15-methyl-1-prop-1-enoxyheptadecane

9-(1,1-diethoxyethyl)-15-methyl-1-prop-1-enoxyheptadecane (PubChem CID 150602122) has the molecular formula C27H54O3 and a molecular weight of 426.73 g/mol. Its IUPAC name is 9-(1,1-diethoxyethyl)-15-methyl-1-prop-1-enoxyheptadecane.

Molecular Properties

Compound Name9-(1,1-diethoxyethyl)-15-methyl-1-prop-1-enoxyheptadecane
PubChem CID150602122
Molecular FormulaC27H54O3
Molecular Weight426.73 g/mol
Exact Mass426.41
IUPAC Name9-(1,1-diethoxyethyl)-15-methyl-1-prop-1-enoxyheptadecane
SMILESCC=COCCCCCCCCC(CCCCCC(C)CC)C(C)(OCC)OCC
InChIInChI=1S/C27H54O3/c1-7-23-28-24-19-14-12-11-13-17-21-26(27(6,29-9-3)30-10-4)22-18-15-16-20-25(5)8-2/h7,23,25-26H,8-22,24H2,1-6H3
InChIKeyISCAZQFMJGYHAX-UHFFFAOYSA-N
XLogP8.67
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.73
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(1,1-diethoxyethyl)-15-methyl-1-prop-1-enoxyheptadecane?
The IUPAC name of 9-(1,1-diethoxyethyl)-15-methyl-1-prop-1-enoxyheptadecane (CID 150602122) is 9-(1,1-diethoxyethyl)-15-methyl-1-prop-1-enoxyheptadecane.
What is the SMILES notation for 9-(1,1-diethoxyethyl)-15-methyl-1-prop-1-enoxyheptadecane?
The canonical SMILES for 9-(1,1-diethoxyethyl)-15-methyl-1-prop-1-enoxyheptadecane is CC=COCCCCCCCCC(CCCCCC(C)CC)C(C)(OCC)OCC.
What is the InChIKey of 9-(1,1-diethoxyethyl)-15-methyl-1-prop-1-enoxyheptadecane?
The InChIKey is ISCAZQFMJGYHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O3/c1-7-23-28-24-19-14-12-11-13-17-21-26(27(6,29-9-3)30-10-4)22-18-15-16-20-25(5)8-2/h7,23,25-26H,8-22,24H2,1-6H3.
What are the key properties of 9-(1,1-diethoxyethyl)-15-methyl-1-prop-1-enoxyheptadecane?
9-(1,1-diethoxyethyl)-15-methyl-1-prop-1-enoxyheptadecane has a molecular weight of 426.73 g/mol, XLogP of 8.67, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,1-diethoxyethyl)-15-methyl-1-prop-1-enoxyheptadecane is sourced from PubChem (CID 150602122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).