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

C30H44O5 — CID 19929896

IUPAC7-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxychromen-2-one
SMILESCCCCCCCCCCOc1ccc2c(OC)c(OC/C=C(\C)CCC=C(C)C)c(=O)oc2c1
InChIInChI=1S/C30H44O5/c1-6-7-8-9-10-11-12-13-20-33-25-17-18-26-27(22-25)35-30(31)29(28(26)32-5)34-21-19-24(4)16-14-15-23(2)3/h15,17-19,22H,6-14,16,20-21H2,1-5H3/b24-19+
InChIKeyMZLHZRSNELGSMK-LYBHJNIJSA-N
MW484.68 g/mol
LogP8.39
Rot. Bonds17

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

7-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxychromen-2-one (PubChem CID 19929896) has the molecular formula C30H44O5 and a molecular weight of 484.68 g/mol. Its IUPAC name is 7-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxychromen-2-one.

Molecular Properties

Compound Name7-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxychromen-2-one
PubChem CID19929896
Molecular FormulaC30H44O5
Molecular Weight484.68 g/mol
Exact Mass484.32
IUPAC Name7-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxychromen-2-one
SMILESCCCCCCCCCCOc1ccc2c(OC)c(OC/C=C(\C)CCC=C(C)C)c(=O)oc2c1
InChIInChI=1S/C30H44O5/c1-6-7-8-9-10-11-12-13-20-33-25-17-18-26-27(22-25)35-30(31)29(28(26)32-5)34-21-19-24(4)16-14-15-23(2)3/h15,17-19,22H,6-14,16,20-21H2,1-5H3/b24-19+
InChIKeyMZLHZRSNELGSMK-LYBHJNIJSA-N
XLogP8.39
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.68
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxychromen-2-one
CID 54690482
3,4,7-tris[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one
CID 22854151
4-(3,7-dimethylocta-2,6-dienoxy)-7-hex-3-enoxy-3-methoxychromen-2-one
CID 54459548
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]-7-methoxychromen-2-one
CID 19929733
4-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-methoxychromen-2-one
CID 19929976
7-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-1-methylquinolin-2-one
CID 139717322
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-7-octoxy-1-propan-2-ylquinolin-2-one
CID 139718020
7-(3,7-dimethylocta-2,6-dienoxy)-3,4-di(propan-2-yloxy)chromen-2-one
CID 54370858
3-(3,7-dimethylocta-2,6-dienoxy)-7-hex-3-enoxy-4-hydroxychromen-2-one
CID 54738951
4-decoxy-3,5-bis(3,7-dimethylocta-2,6-dienoxy)chromen-2-one
CID 54265767
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-[(E)-hex-3-enoxy]-3-propan-2-yloxychromen-2-one
CID 19929746
3-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-1H-quinolin-2-one
CID 139718255

Frequently Asked Questions

What is the IUPAC name of 7-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxychromen-2-one?
The IUPAC name of 7-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxychromen-2-one (CID 19929896) is 7-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxychromen-2-one.
What is the SMILES notation for 7-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxychromen-2-one?
The canonical SMILES for 7-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxychromen-2-one is CCCCCCCCCCOc1ccc2c(OC)c(OC/C=C(\C)CCC=C(C)C)c(=O)oc2c1.
What is the InChIKey of 7-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxychromen-2-one?
The InChIKey is MZLHZRSNELGSMK-LYBHJNIJSA-N. The full InChI is InChI=1S/C30H44O5/c1-6-7-8-9-10-11-12-13-20-33-25-17-18-26-27(22-25)35-30(31)29(28(26)32-5)34-21-19-24(4)16-14-15-23(2)3/h15,17-19,22H,6-14,16,20-21H2,1-5H3/b24-19+.
What are the key properties of 7-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxychromen-2-one?
7-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxychromen-2-one has a molecular weight of 484.68 g/mol, XLogP of 8.39, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxychromen-2-one is sourced from PubChem (CID 19929896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).