[3-decoxy-4-[(E)-hex-3-enoxy]-2-oxochromen-7-yl] acetate

C27H38O6 — CID 19929216

IUPAC[3-decoxy-4-[(E)-hex-3-enoxy]-2-oxochromen-7-yl] acetate
SMILESCC/C=C/CCOc1c(OCCCCCCCCCC)c(=O)oc2cc(OC(C)=O)ccc12
InChIInChI=1S/C27H38O6/c1-4-6-8-10-11-12-13-15-19-31-26-25(30-18-14-9-7-5-2)23-17-16-22(32-21(3)28)20-24(23)33-27(26)29/h7,9,16-17,20H,4-6,8,10-15,18-19H2,1-3H3/b9-7+
InChIKeyPNLKEMFQBHACNN-VQHVLOKHSA-N
MW458.60 g/mol
LogP6.97
Rot. Bonds16

About [3-decoxy-4-[(E)-hex-3-enoxy]-2-oxochromen-7-yl] acetate

[3-decoxy-4-[(E)-hex-3-enoxy]-2-oxochromen-7-yl] acetate (PubChem CID 19929216) has the molecular formula C27H38O6 and a molecular weight of 458.60 g/mol. Its IUPAC name is [3-decoxy-4-[(E)-hex-3-enoxy]-2-oxochromen-7-yl] acetate.

Molecular Properties

Compound Name[3-decoxy-4-[(E)-hex-3-enoxy]-2-oxochromen-7-yl] acetate
PubChem CID19929216
Molecular FormulaC27H38O6
Molecular Weight458.60 g/mol
Exact Mass458.27
IUPAC Name[3-decoxy-4-[(E)-hex-3-enoxy]-2-oxochromen-7-yl] acetate
SMILESCC/C=C/CCOc1c(OCCCCCCCCCC)c(=O)oc2cc(OC(C)=O)ccc12
InChIInChI=1S/C27H38O6/c1-4-6-8-10-11-12-13-15-19-31-26-25(30-18-14-9-7-5-2)23-17-16-22(32-21(3)28)20-24(23)33-27(26)29/h7,9,16-17,20H,4-6,8,10-15,18-19H2,1-3H3/b9-7+
InChIKeyPNLKEMFQBHACNN-VQHVLOKHSA-N
XLogP6.97
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[7-decoxy-3-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] acetate
CID 19928989
[4-decoxy-7-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] acetate
CID 19930003
4-decoxy-3,7-bis[(E)-hex-3-enoxy]chromen-2-one
CID 19929786
4,7-didecoxy-3-hex-3-enoxychromen-2-one
CID 54524613
(3-hex-3-enoxy-4-methoxy-2-oxochromen-7-yl) acetate
CID 54156543
[3,7-bis(hex-3-enoxy)-2-oxochromen-4-yl] acetate
CID 54140850
[4-[(E)-hex-3-enoxy]-2-oxo-7-propan-2-yloxychromen-3-yl] acetate
CID 19929467
4-decoxy-3-[(E)-hex-3-enoxy]-7-hydroxychromen-2-one
CID 19929287
(3-acetyloxy-7-hex-3-enoxy-2-oxochromen-4-yl) acetate
CID 54030802
[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-[(E)-hex-3-enoxy]-2-oxochromen-7-yl] acetate
CID 19929210
[4-[(E)-hex-3-enoxy]-7-[(2-methylpropan-2-yl)oxy]-2-oxochromen-3-yl] acetate
CID 19928833
(4-decoxy-3-hex-3-enoxy-2-oxochromen-5-yl) acetate
CID 54365288

Frequently Asked Questions

What is the IUPAC name of [3-decoxy-4-[(E)-hex-3-enoxy]-2-oxochromen-7-yl] acetate?
The IUPAC name of [3-decoxy-4-[(E)-hex-3-enoxy]-2-oxochromen-7-yl] acetate (CID 19929216) is [3-decoxy-4-[(E)-hex-3-enoxy]-2-oxochromen-7-yl] acetate.
What is the SMILES notation for [3-decoxy-4-[(E)-hex-3-enoxy]-2-oxochromen-7-yl] acetate?
The canonical SMILES for [3-decoxy-4-[(E)-hex-3-enoxy]-2-oxochromen-7-yl] acetate is CC/C=C/CCOc1c(OCCCCCCCCCC)c(=O)oc2cc(OC(C)=O)ccc12.
What is the InChIKey of [3-decoxy-4-[(E)-hex-3-enoxy]-2-oxochromen-7-yl] acetate?
The InChIKey is PNLKEMFQBHACNN-VQHVLOKHSA-N. The full InChI is InChI=1S/C27H38O6/c1-4-6-8-10-11-12-13-15-19-31-26-25(30-18-14-9-7-5-2)23-17-16-22(32-21(3)28)20-24(23)33-27(26)29/h7,9,16-17,20H,4-6,8,10-15,18-19H2,1-3H3/b9-7+.
What are the key properties of [3-decoxy-4-[(E)-hex-3-enoxy]-2-oxochromen-7-yl] acetate?
[3-decoxy-4-[(E)-hex-3-enoxy]-2-oxochromen-7-yl] acetate has a molecular weight of 458.60 g/mol, XLogP of 6.97, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-decoxy-4-[(E)-hex-3-enoxy]-2-oxochromen-7-yl] acetate is sourced from PubChem (CID 19929216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).