7-(cyclohexylmethoxy)chromen-2-one;ethane;7-ethoxychromen-2-one;7-(2-ethylhexoxy)chromen-2-one;7-octoxychromen-2-one

C69H96O12 — CID 161444756

IUPAC7-(cyclohexylmethoxy)chromen-2-one;ethane;7-ethoxychromen-2-one;7-(2-ethylhexoxy)chromen-2-one;7-octoxychromen-2-one
SMILESCC.CC.CC.CC.CCCCC(CC)COc1ccc2ccc(=O)oc2c1.CCCCCCCCOc1ccc2ccc(=O)oc2c1.CCOc1ccc2ccc(=O)oc2c1.O=c1ccc2ccc(OCC3CCCCC3)cc2o1
InChIInChI=1S/2C17H22O3.C16H18O3.C11H10O3.4C2H6/c1-3-5-6-13(4-2)12-19-15-9-7-14-8-10-17(18)20-16(14)11-15;1-2-3-4-5-6-7-12-19-15-10-8-14-9-11-17(18)20-16(14)13-15;17-16-9-7-13-6-8-14(10-15(13)19-16)18-11-12-4-2-1-3-5-12;1-2-13-9-5-3-8-4-6-11(12)14-10(8)7-9;4*1-2/h7-11,13H,3-6,12H2,1-2H3;8-11,13H,2-7,12H2,1H3;6-10,12H,1-5,11H2;3-7H,2H2,1H3;4*1-2H3
InChIKeyVZTBPPSFLKRBPX-UHFFFAOYSA-N
MW1117.51 g/mol
LogP18.97
Rot. Bonds20

About 7-(cyclohexylmethoxy)chromen-2-one;ethane;7-ethoxychromen-2-one;7-(2-ethylhexoxy)chromen-2-one;7-octoxychromen-2-one

7-(cyclohexylmethoxy)chromen-2-one;ethane;7-ethoxychromen-2-one;7-(2-ethylhexoxy)chromen-2-one;7-octoxychromen-2-one (PubChem CID 161444756) has the molecular formula C69H96O12 and a molecular weight of 1117.51 g/mol. Its IUPAC name is 7-(cyclohexylmethoxy)chromen-2-one;ethane;7-ethoxychromen-2-one;7-(2-ethylhexoxy)chromen-2-one;7-octoxychromen-2-one.

Molecular Properties

Compound Name7-(cyclohexylmethoxy)chromen-2-one;ethane;7-ethoxychromen-2-one;7-(2-ethylhexoxy)chromen-2-one;7-octoxychromen-2-one
PubChem CID161444756
Molecular FormulaC69H96O12
Molecular Weight1117.51 g/mol
Exact Mass1116.69
IUPAC Name7-(cyclohexylmethoxy)chromen-2-one;ethane;7-ethoxychromen-2-one;7-(2-ethylhexoxy)chromen-2-one;7-octoxychromen-2-one
SMILESCC.CC.CC.CC.CCCCC(CC)COc1ccc2ccc(=O)oc2c1.CCCCCCCCOc1ccc2ccc(=O)oc2c1.CCOc1ccc2ccc(=O)oc2c1.O=c1ccc2ccc(OCC3CCCCC3)cc2o1
InChIInChI=1S/2C17H22O3.C16H18O3.C11H10O3.4C2H6/c1-3-5-6-13(4-2)12-19-15-9-7-14-8-10-17(18)20-16(14)11-15;1-2-3-4-5-6-7-12-19-15-10-8-14-9-11-17(18)20-16(14)13-15;17-16-9-7-13-6-8-14(10-15(13)19-16)18-11-12-4-2-1-3-5-12;1-2-13-9-5-3-8-4-6-11(12)14-10(8)7-9;4*1-2/h7-11,13H,3-6,12H2,1-2H3;8-11,13H,2-7,12H2,1H3;6-10,12H,1-5,11H2;3-7H,2H2,1H3;4*1-2H3
InChIKeyVZTBPPSFLKRBPX-UHFFFAOYSA-N
XLogP18.97
TPSA157.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001117.51
LogP ≤ 518.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclohexylmethoxy)chromen-2-one;ethane;7-ethoxychromen-2-one;7-(2-ethylhexoxy)chromen-2-one;7-octoxychromen-2-one?
The IUPAC name of 7-(cyclohexylmethoxy)chromen-2-one;ethane;7-ethoxychromen-2-one;7-(2-ethylhexoxy)chromen-2-one;7-octoxychromen-2-one (CID 161444756) is 7-(cyclohexylmethoxy)chromen-2-one;ethane;7-ethoxychromen-2-one;7-(2-ethylhexoxy)chromen-2-one;7-octoxychromen-2-one.
What is the SMILES notation for 7-(cyclohexylmethoxy)chromen-2-one;ethane;7-ethoxychromen-2-one;7-(2-ethylhexoxy)chromen-2-one;7-octoxychromen-2-one?
The canonical SMILES for 7-(cyclohexylmethoxy)chromen-2-one;ethane;7-ethoxychromen-2-one;7-(2-ethylhexoxy)chromen-2-one;7-octoxychromen-2-one is CC.CC.CC.CC.CCCCC(CC)COc1ccc2ccc(=O)oc2c1.CCCCCCCCOc1ccc2ccc(=O)oc2c1.CCOc1ccc2ccc(=O)oc2c1.O=c1ccc2ccc(OCC3CCCCC3)cc2o1.
What is the InChIKey of 7-(cyclohexylmethoxy)chromen-2-one;ethane;7-ethoxychromen-2-one;7-(2-ethylhexoxy)chromen-2-one;7-octoxychromen-2-one?
The InChIKey is VZTBPPSFLKRBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H22O3.C16H18O3.C11H10O3.4C2H6/c1-3-5-6-13(4-2)12-19-15-9-7-14-8-10-17(18)20-16(14)11-15;1-2-3-4-5-6-7-12-19-15-10-8-14-9-11-17(18)20-16(14)13-15;17-16-9-7-13-6-8-14(10-15(13)19-16)18-11-12-4-2-1-3-5-12;1-2-13-9-5-3-8-4-6-11(12)14-10(8)7-9;4*1-2/h7-11,13H,3-6,12H2,1-2H3;8-11,13H,2-7,12H2,1H3;6-10,12H,1-5,11H2;3-7H,2H2,1H3;4*1-2H3.
What are the key properties of 7-(cyclohexylmethoxy)chromen-2-one;ethane;7-ethoxychromen-2-one;7-(2-ethylhexoxy)chromen-2-one;7-octoxychromen-2-one?
7-(cyclohexylmethoxy)chromen-2-one;ethane;7-ethoxychromen-2-one;7-(2-ethylhexoxy)chromen-2-one;7-octoxychromen-2-one has a molecular weight of 1117.51 g/mol, XLogP of 18.97, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclohexylmethoxy)chromen-2-one;ethane;7-ethoxychromen-2-one;7-(2-ethylhexoxy)chromen-2-one;7-octoxychromen-2-one is sourced from PubChem (CID 161444756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).