8-decoxy-4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxychromen-2-one

C35H52O5 — CID 54261922

IUPAC8-decoxy-4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxychromen-2-one
SMILESCCC=CCCOc1c(OCC=C(C)CCC=C(C)C)c2cccc(OCCCCCCCCCC)c2oc1=O
InChIInChI=1S/C35H52O5/c1-6-8-10-12-13-14-15-17-25-37-31-23-19-22-30-32(31)40-35(36)34(38-26-16-11-9-7-2)33(30)39-27-24-29(5)21-18-20-28(3)4/h9,11,19-20,22-24H,6-8,10,12-18,21,25-27H2,1-5H3
InChIKeyRECXDHKKBFCFFV-UHFFFAOYSA-N
MW552.80 g/mol
LogP10.12
Rot. Bonds21

About 8-decoxy-4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxychromen-2-one

8-decoxy-4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxychromen-2-one (PubChem CID 54261922) has the molecular formula C35H52O5 and a molecular weight of 552.80 g/mol. Its IUPAC name is 8-decoxy-4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxychromen-2-one.

Molecular Properties

Compound Name8-decoxy-4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxychromen-2-one
PubChem CID54261922
Molecular FormulaC35H52O5
Molecular Weight552.80 g/mol
Exact Mass552.38
IUPAC Name8-decoxy-4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxychromen-2-one
SMILESCCC=CCCOc1c(OCC=C(C)CCC=C(C)C)c2cccc(OCCCCCCCCCC)c2oc1=O
InChIInChI=1S/C35H52O5/c1-6-8-10-12-13-14-15-17-25-37-31-23-19-22-30-32(31)40-35(36)34(38-26-16-11-9-7-2)33(30)39-27-24-29(5)21-18-20-28(3)4/h9,11,19-20,22-24H,6-8,10,12-18,21,25-27H2,1-5H3
InChIKeyRECXDHKKBFCFFV-UHFFFAOYSA-N
XLogP10.12
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.80
LogP ≤ 510.12
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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Launch Full Analysis

Related Compounds

4-decoxy-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-[(E)-hex-3-enoxy]chromen-2-one
CID 19928856
8-decoxy-3,4-bis(3,7-dimethylocta-2,6-dienoxy)chromen-2-one
CID 54047485
3-(3,7-dimethylocta-2,6-dienoxy)-4-hex-3-enoxy-8-hydroxychromen-2-one
CID 54236777
4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-8-propan-2-yloxychromen-2-one
CID 54489043
3-decoxy-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]chromen-2-one
CID 19929668
[8-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-2-oxochromen-4-yl] benzoate
CID 54188126
[3-decoxy-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxochromen-4-yl] benzoate
CID 19929364
3-decoxy-4-[(E)-hex-3-enoxy]-8-methoxychromen-2-one
CID 19929249
4-decoxy-3,5-bis(3,7-dimethylocta-2,6-dienoxy)chromen-2-one
CID 54265767
[4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-2-oxochromen-5-yl] acetate
CID 54404191
4-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-methoxychromen-2-one
CID 19929976
[4,8-bis(hex-3-enoxy)-2-oxochromen-3-yl] acetate
CID 54569514

Frequently Asked Questions

What is the IUPAC name of 8-decoxy-4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxychromen-2-one?
The IUPAC name of 8-decoxy-4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxychromen-2-one (CID 54261922) is 8-decoxy-4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxychromen-2-one.
What is the SMILES notation for 8-decoxy-4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxychromen-2-one?
The canonical SMILES for 8-decoxy-4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxychromen-2-one is CCC=CCCOc1c(OCC=C(C)CCC=C(C)C)c2cccc(OCCCCCCCCCC)c2oc1=O.
What is the InChIKey of 8-decoxy-4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxychromen-2-one?
The InChIKey is RECXDHKKBFCFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52O5/c1-6-8-10-12-13-14-15-17-25-37-31-23-19-22-30-32(31)40-35(36)34(38-26-16-11-9-7-2)33(30)39-27-24-29(5)21-18-20-28(3)4/h9,11,19-20,22-24H,6-8,10,12-18,21,25-27H2,1-5H3.
What are the key properties of 8-decoxy-4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxychromen-2-one?
8-decoxy-4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxychromen-2-one has a molecular weight of 552.80 g/mol, XLogP of 10.12, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-decoxy-4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxychromen-2-one is sourced from PubChem (CID 54261922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).