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

C30H44O5 — CID 19929976

IUPAC4-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-methoxychromen-2-one
SMILESCCCCCCCCCCOc1c(OC/C=C(\C)CCC=C(C)C)c(=O)oc2cccc(OC)c12
InChIInChI=1S/C30H44O5/c1-6-7-8-9-10-11-12-13-21-33-28-27-25(32-5)18-15-19-26(27)35-30(31)29(28)34-22-20-24(4)17-14-16-23(2)3/h15-16,18-20H,6-14,17,21-22H2,1-5H3/b24-20+
InChIKeyXVKQZEBSZTWHGH-HIXSDJFHSA-N
MW484.68 g/mol
LogP8.39
Rot. Bonds17

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

4-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-methoxychromen-2-one (PubChem CID 19929976) has the molecular formula C30H44O5 and a molecular weight of 484.68 g/mol. Its IUPAC name is 4-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-methoxychromen-2-one.

Molecular Properties

Compound Name4-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-methoxychromen-2-one
PubChem CID19929976
Molecular FormulaC30H44O5
Molecular Weight484.68 g/mol
Exact Mass484.32
IUPAC Name4-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-methoxychromen-2-one
SMILESCCCCCCCCCCOc1c(OC/C=C(\C)CCC=C(C)C)c(=O)oc2cccc(OC)c12
InChIInChI=1S/C30H44O5/c1-6-7-8-9-10-11-12-13-21-33-28-27-25(32-5)18-15-19-26(27)35-30(31)29(28)34-22-20-24(4)17-14-16-23(2)3/h15-16,18-20H,6-14,17,21-22H2,1-5H3/b24-20+
InChIKeyXVKQZEBSZTWHGH-HIXSDJFHSA-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

4-decoxy-3,5-bis(3,7-dimethylocta-2,6-dienoxy)chromen-2-one
CID 54265767
[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
4,5-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxychromen-2-one
CID 22854217
8-decoxy-3,4-bis(3,7-dimethylocta-2,6-dienoxy)chromen-2-one
CID 54047485
[3-acetyloxy-4-(3,7-dimethylocta-2,6-dienoxy)-2-oxochromen-5-yl] acetate
CID 54034628
[4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-2-oxochromen-5-yl] acetate
CID 54404191
7-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxychromen-2-one
CID 19929896
8-decoxy-4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxychromen-2-one
CID 54261922
3,5-bis(3,7-dimethylocta-2,6-dienoxy)-4-hydroxychromen-2-one
CID 54734730
4-decoxy-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-[(E)-hex-3-enoxy]chromen-2-one
CID 19928856
[3-decoxy-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxochromen-4-yl] benzoate
CID 19929364

Frequently Asked Questions

What is the IUPAC name of 4-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-methoxychromen-2-one?
The IUPAC name of 4-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-methoxychromen-2-one (CID 19929976) is 4-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-methoxychromen-2-one.
What is the SMILES notation for 4-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-methoxychromen-2-one?
The canonical SMILES for 4-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-methoxychromen-2-one is CCCCCCCCCCOc1c(OC/C=C(\C)CCC=C(C)C)c(=O)oc2cccc(OC)c12.
What is the InChIKey of 4-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-methoxychromen-2-one?
The InChIKey is XVKQZEBSZTWHGH-HIXSDJFHSA-N. The full InChI is InChI=1S/C30H44O5/c1-6-7-8-9-10-11-12-13-21-33-28-27-25(32-5)18-15-19-26(27)35-30(31)29(28)34-22-20-24(4)17-14-16-23(2)3/h15-16,18-20H,6-14,17,21-22H2,1-5H3/b24-20+.
What are the key properties of 4-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-methoxychromen-2-one?
4-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-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 4-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-methoxychromen-2-one is sourced from PubChem (CID 19929976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).