ethane;(2,5,8-trimethyl-3,4-dihydro-2H-chromen-6-yl) acetate;2,6,10-trimethyltridecane

C32H58O3 — CID 178009838

IUPACethane;(2,5,8-trimethyl-3,4-dihydro-2H-chromen-6-yl) acetate;2,6,10-trimethyltridecane
SMILESCC.CC(=O)Oc1cc(C)c2c(c1C)CCC(C)O2.CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C16H34.C14H18O3.C2H6/c1-6-9-15(4)12-8-13-16(5)11-7-10-14(2)3;1-8-7-13(17-11(4)15)10(3)12-6-5-9(2)16-14(8)12;1-2/h14-16H,6-13H2,1-5H3;7,9H,5-6H2,1-4H3;1-2H3
InChIKeyDEMIHHDZYHABRI-UHFFFAOYSA-N
MW490.81 g/mol
LogP10.02
Rot. Bonds11

About ethane;(2,5,8-trimethyl-3,4-dihydro-2H-chromen-6-yl) acetate;2,6,10-trimethyltridecane

ethane;(2,5,8-trimethyl-3,4-dihydro-2H-chromen-6-yl) acetate;2,6,10-trimethyltridecane (PubChem CID 178009838) has the molecular formula C32H58O3 and a molecular weight of 490.81 g/mol. Its IUPAC name is ethane;(2,5,8-trimethyl-3,4-dihydro-2H-chromen-6-yl) acetate;2,6,10-trimethyltridecane.

Molecular Properties

Compound Nameethane;(2,5,8-trimethyl-3,4-dihydro-2H-chromen-6-yl) acetate;2,6,10-trimethyltridecane
PubChem CID178009838
Molecular FormulaC32H58O3
Molecular Weight490.81 g/mol
Exact Mass490.44
IUPAC Nameethane;(2,5,8-trimethyl-3,4-dihydro-2H-chromen-6-yl) acetate;2,6,10-trimethyltridecane
SMILESCC.CC(=O)Oc1cc(C)c2c(c1C)CCC(C)O2.CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C16H34.C14H18O3.C2H6/c1-6-9-15(4)12-8-13-16(5)11-7-10-14(2)3;1-8-7-13(17-11(4)15)10(3)12-6-5-9(2)16-14(8)12;1-2/h14-16H,6-13H2,1-5H3;7,9H,5-6H2,1-4H3;1-2H3
InChIKeyDEMIHHDZYHABRI-UHFFFAOYSA-N
XLogP10.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.81
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(2,5,8-trimethyl-3,4-dihydro-2H-chromen-6-yl) acetate;2,6,10-trimethyltridecane?
The IUPAC name of ethane;(2,5,8-trimethyl-3,4-dihydro-2H-chromen-6-yl) acetate;2,6,10-trimethyltridecane (CID 178009838) is ethane;(2,5,8-trimethyl-3,4-dihydro-2H-chromen-6-yl) acetate;2,6,10-trimethyltridecane.
What is the SMILES notation for ethane;(2,5,8-trimethyl-3,4-dihydro-2H-chromen-6-yl) acetate;2,6,10-trimethyltridecane?
The canonical SMILES for ethane;(2,5,8-trimethyl-3,4-dihydro-2H-chromen-6-yl) acetate;2,6,10-trimethyltridecane is CC.CC(=O)Oc1cc(C)c2c(c1C)CCC(C)O2.CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of ethane;(2,5,8-trimethyl-3,4-dihydro-2H-chromen-6-yl) acetate;2,6,10-trimethyltridecane?
The InChIKey is DEMIHHDZYHABRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34.C14H18O3.C2H6/c1-6-9-15(4)12-8-13-16(5)11-7-10-14(2)3;1-8-7-13(17-11(4)15)10(3)12-6-5-9(2)16-14(8)12;1-2/h14-16H,6-13H2,1-5H3;7,9H,5-6H2,1-4H3;1-2H3.
What are the key properties of ethane;(2,5,8-trimethyl-3,4-dihydro-2H-chromen-6-yl) acetate;2,6,10-trimethyltridecane?
ethane;(2,5,8-trimethyl-3,4-dihydro-2H-chromen-6-yl) acetate;2,6,10-trimethyltridecane has a molecular weight of 490.81 g/mol, XLogP of 10.02, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2,5,8-trimethyl-3,4-dihydro-2H-chromen-6-yl) acetate;2,6,10-trimethyltridecane is sourced from PubChem (CID 178009838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).