4,5-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxychromen-2-one

C30H40O5 — CID 22854217

IUPAC4,5-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxychromen-2-one
SMILESCOc1c(OC/C=C(\C)CCC=C(C)C)c2c(OC/C=C(\C)CCC=C(C)C)cccc2oc1=O
InChIInChI=1S/C30H40O5/c1-21(2)11-8-13-23(5)17-19-33-25-15-10-16-26-27(25)28(29(32-7)30(31)35-26)34-20-18-24(6)14-9-12-22(3)4/h10-12,15-18H,8-9,13-14,19-20H2,1-7H3/b23-17+,24-18+
InChIKeyCPBNOODKDQFBEM-GJHDBBOXSA-N
MW480.65 g/mol
LogP7.94
Rot. Bonds13

About 4,5-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxychromen-2-one

4,5-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxychromen-2-one (PubChem CID 22854217) has the molecular formula C30H40O5 and a molecular weight of 480.65 g/mol. Its IUPAC name is 4,5-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxychromen-2-one.

Molecular Properties

Compound Name4,5-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxychromen-2-one
PubChem CID22854217
Molecular FormulaC30H40O5
Molecular Weight480.65 g/mol
Exact Mass480.29
IUPAC Name4,5-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxychromen-2-one
SMILESCOc1c(OC/C=C(\C)CCC=C(C)C)c2c(OC/C=C(\C)CCC=C(C)C)cccc2oc1=O
InChIInChI=1S/C30H40O5/c1-21(2)11-8-13-23(5)17-19-33-25-15-10-16-26-27(25)28(29(32-7)30(31)35-26)34-20-18-24(6)14-9-12-22(3)4/h10-12,15-18H,8-9,13-14,19-20H2,1-7H3/b23-17+,24-18+
InChIKeyCPBNOODKDQFBEM-GJHDBBOXSA-N
XLogP7.94
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,5-bis(3,7-dimethylocta-2,6-dienoxy)-4-hydroxychromen-2-one
CID 54734730
[3-acetyloxy-4-(3,7-dimethylocta-2,6-dienoxy)-2-oxochromen-5-yl] acetate
CID 54034628
4-decoxy-3,5-bis(3,7-dimethylocta-2,6-dienoxy)chromen-2-one
CID 54265767
4-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-methoxychromen-2-one
CID 19929976
[4-decoxy-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxochromen-3-yl] acetate
CID 19929711
3-decoxy-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]chromen-2-one
CID 19929668
3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-5-[(2-methylpropan-2-yl)oxy]chromen-2-one
CID 54732108
[4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-2-oxochromen-5-yl] acetate
CID 54404191
4-(3,7-dimethylocta-2,6-dienoxy)-5-hydroxy-3-propan-2-yloxychromen-2-one
CID 54572271
8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-3-propan-2-yloxychromen-2-one
CID 19929290
8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,4-di(propan-2-yloxy)chromen-2-one
CID 19929973
3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one
CID 53484007

Frequently Asked Questions

What is the IUPAC name of 4,5-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxychromen-2-one?
The IUPAC name of 4,5-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxychromen-2-one (CID 22854217) is 4,5-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxychromen-2-one.
What is the SMILES notation for 4,5-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxychromen-2-one?
The canonical SMILES for 4,5-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxychromen-2-one is COc1c(OC/C=C(\C)CCC=C(C)C)c2c(OC/C=C(\C)CCC=C(C)C)cccc2oc1=O.
What is the InChIKey of 4,5-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxychromen-2-one?
The InChIKey is CPBNOODKDQFBEM-GJHDBBOXSA-N. The full InChI is InChI=1S/C30H40O5/c1-21(2)11-8-13-23(5)17-19-33-25-15-10-16-26-27(25)28(29(32-7)30(31)35-26)34-20-18-24(6)14-9-12-22(3)4/h10-12,15-18H,8-9,13-14,19-20H2,1-7H3/b23-17+,24-18+.
What are the key properties of 4,5-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxychromen-2-one?
4,5-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxychromen-2-one has a molecular weight of 480.65 g/mol, XLogP of 7.94, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxychromen-2-one is sourced from PubChem (CID 22854217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).