1-(ethoxymethoxy)-9-methyl-6-methylidene-3-(2-methyloctan-2-yl)benzo[c]chromene

C27H36O3 — CID 155461252

IUPAC1-(ethoxymethoxy)-9-methyl-6-methylidene-3-(2-methyloctan-2-yl)benzo[c]chromene
SMILESC=C1Oc2cc(C(C)(C)CCCCCC)cc(OCOCC)c2-c2cc(C)ccc21
InChIInChI=1S/C27H36O3/c1-7-9-10-11-14-27(5,6)21-16-24(29-18-28-8-2)26-23-15-19(3)12-13-22(23)20(4)30-25(26)17-21/h12-13,15-17H,4,7-11,14,18H2,1-3,5-6H3
InChIKeyPDRVJGKAGLETLW-UHFFFAOYSA-N
MW408.58 g/mol
LogP7.65
Rot. Bonds10

About 1-(ethoxymethoxy)-9-methyl-6-methylidene-3-(2-methyloctan-2-yl)benzo[c]chromene

1-(ethoxymethoxy)-9-methyl-6-methylidene-3-(2-methyloctan-2-yl)benzo[c]chromene (PubChem CID 155461252) has the molecular formula C27H36O3 and a molecular weight of 408.58 g/mol. Its IUPAC name is 1-(ethoxymethoxy)-9-methyl-6-methylidene-3-(2-methyloctan-2-yl)benzo[c]chromene.

Molecular Properties

Compound Name1-(ethoxymethoxy)-9-methyl-6-methylidene-3-(2-methyloctan-2-yl)benzo[c]chromene
PubChem CID155461252
Molecular FormulaC27H36O3
Molecular Weight408.58 g/mol
Exact Mass408.27
IUPAC Name1-(ethoxymethoxy)-9-methyl-6-methylidene-3-(2-methyloctan-2-yl)benzo[c]chromene
SMILESC=C1Oc2cc(C(C)(C)CCCCCC)cc(OCOCC)c2-c2cc(C)ccc21
InChIInChI=1S/C27H36O3/c1-7-9-10-11-14-27(5,6)21-16-24(29-18-28-8-2)26-23-15-19(3)12-13-22(23)20(4)30-25(26)17-21/h12-13,15-17H,4,7-11,14,18H2,1-3,5-6H3
InChIKeyPDRVJGKAGLETLW-UHFFFAOYSA-N
XLogP7.65
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl [9-methyl-6-methylidene-3-(2-methyloctan-2-yl)benzo[c]chromen-1-yl]oxymethyl carbonate
CID 155461471
1,3-bis(ethoxymethoxy)-5-(2-methyloctan-2-yl)-2-(3-methylphenyl)benzene
CID 155461306
2-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxypropan-2-yl dihydrogen phosphate
CID 155575501
dimethyl 2-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxypropan-2-yl phosphate
CID 155575548
1,3-bis(ethoxymethoxy)-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene
CID 155570327
1,3-bis(ethoxymethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)benzene
CID 155461245
1-[benzyl(methoxy)phosphoryl]oxy-3-[benzyl(methyl)phosphoryl]oxy-5-(2-methyloctan-2-yl)-2-(5-methyl-2-prop-1-en-2-ylphenyl)benzene
CID 167674736
3-[methoxy(methyl)phosphoryl]oxy-5-(2-methyloctan-2-yl)-2-(5-methyl-2-prop-1-en-2-ylphenyl)phenol
CID 155575872
benzyl-methoxy-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxyphosphane
CID 155575479
3-[4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d][1,2]oxazol-9-yl]oxypropan-1-ol
CID 155568163
2-(4-methylphenyl)octan-2-ol
CID 65144778
methyl N-[[3-hydroxy-5-(2-methyloctan-2-yl)-2-(3-methylphenyl)phenoxy]methyl]-N-phenylcarbamate
CID 155461308

Frequently Asked Questions

What is the IUPAC name of 1-(ethoxymethoxy)-9-methyl-6-methylidene-3-(2-methyloctan-2-yl)benzo[c]chromene?
The IUPAC name of 1-(ethoxymethoxy)-9-methyl-6-methylidene-3-(2-methyloctan-2-yl)benzo[c]chromene (CID 155461252) is 1-(ethoxymethoxy)-9-methyl-6-methylidene-3-(2-methyloctan-2-yl)benzo[c]chromene.
What is the SMILES notation for 1-(ethoxymethoxy)-9-methyl-6-methylidene-3-(2-methyloctan-2-yl)benzo[c]chromene?
The canonical SMILES for 1-(ethoxymethoxy)-9-methyl-6-methylidene-3-(2-methyloctan-2-yl)benzo[c]chromene is C=C1Oc2cc(C(C)(C)CCCCCC)cc(OCOCC)c2-c2cc(C)ccc21.
What is the InChIKey of 1-(ethoxymethoxy)-9-methyl-6-methylidene-3-(2-methyloctan-2-yl)benzo[c]chromene?
The InChIKey is PDRVJGKAGLETLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O3/c1-7-9-10-11-14-27(5,6)21-16-24(29-18-28-8-2)26-23-15-19(3)12-13-22(23)20(4)30-25(26)17-21/h12-13,15-17H,4,7-11,14,18H2,1-3,5-6H3.
What are the key properties of 1-(ethoxymethoxy)-9-methyl-6-methylidene-3-(2-methyloctan-2-yl)benzo[c]chromene?
1-(ethoxymethoxy)-9-methyl-6-methylidene-3-(2-methyloctan-2-yl)benzo[c]chromene has a molecular weight of 408.58 g/mol, XLogP of 7.65, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethoxymethoxy)-9-methyl-6-methylidene-3-(2-methyloctan-2-yl)benzo[c]chromene is sourced from PubChem (CID 155461252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).