7-[(E)-hex-3-enoxy]-4-hydroxy-3-propan-2-yloxychromen-2-one

C18H22O5 — CID 54690514

IUPAC7-[(E)-hex-3-enoxy]-4-hydroxy-3-propan-2-yloxychromen-2-one
SMILESCC/C=C/CCOc1ccc2c(O)c(OC(C)C)c(=O)oc2c1
InChIInChI=1S/C18H22O5/c1-4-5-6-7-10-21-13-8-9-14-15(11-13)23-18(20)17(16(14)19)22-12(2)3/h5-6,8-9,11-12,19H,4,7,10H2,1-3H3/b6-5+
InChIKeyPFTNYVWFNUAIPN-AATRIKPKSA-N
MW318.37 g/mol
LogP4.02
Rot. Bonds7

About 7-[(E)-hex-3-enoxy]-4-hydroxy-3-propan-2-yloxychromen-2-one

7-[(E)-hex-3-enoxy]-4-hydroxy-3-propan-2-yloxychromen-2-one (PubChem CID 54690514) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is 7-[(E)-hex-3-enoxy]-4-hydroxy-3-propan-2-yloxychromen-2-one.

Molecular Properties

Compound Name7-[(E)-hex-3-enoxy]-4-hydroxy-3-propan-2-yloxychromen-2-one
PubChem CID54690514
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name7-[(E)-hex-3-enoxy]-4-hydroxy-3-propan-2-yloxychromen-2-one
SMILESCC/C=C/CCOc1ccc2c(O)c(OC(C)C)c(=O)oc2c1
InChIInChI=1S/C18H22O5/c1-4-5-6-7-10-21-13-8-9-14-15(11-13)23-18(20)17(16(14)19)22-12(2)3/h5-6,8-9,11-12,19H,4,7,10H2,1-3H3/b6-5+
InChIKeyPFTNYVWFNUAIPN-AATRIKPKSA-N
XLogP4.02
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 54.02
H-Bond Donors ≤ 51
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

3-hex-3-enoxy-4,7-di(propan-2-yloxy)chromen-2-one
CID 54183997
3-hex-3-enoxy-7-[(2-methylpropan-2-yl)oxy]-4-propan-2-yloxychromen-2-one
CID 54406948
[4-[(E)-hex-3-enoxy]-2-oxo-7-propan-2-yloxychromen-3-yl] acetate
CID 19929467
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-[(E)-hex-3-enoxy]-3-propan-2-yloxychromen-2-one
CID 19929746
3-(3,7-dimethylocta-2,6-dienoxy)-7-hex-3-enoxy-4-hydroxychromen-2-one
CID 54738951
(3-acetyloxy-7-hex-3-enoxy-2-oxochromen-4-yl) acetate
CID 54030802
[3,7-bis(hex-3-enoxy)-2-oxochromen-4-yl] acetate
CID 54140850
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
[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

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-hex-3-enoxy]-4-hydroxy-3-propan-2-yloxychromen-2-one?
The IUPAC name of 7-[(E)-hex-3-enoxy]-4-hydroxy-3-propan-2-yloxychromen-2-one (CID 54690514) is 7-[(E)-hex-3-enoxy]-4-hydroxy-3-propan-2-yloxychromen-2-one.
What is the SMILES notation for 7-[(E)-hex-3-enoxy]-4-hydroxy-3-propan-2-yloxychromen-2-one?
The canonical SMILES for 7-[(E)-hex-3-enoxy]-4-hydroxy-3-propan-2-yloxychromen-2-one is CC/C=C/CCOc1ccc2c(O)c(OC(C)C)c(=O)oc2c1.
What is the InChIKey of 7-[(E)-hex-3-enoxy]-4-hydroxy-3-propan-2-yloxychromen-2-one?
The InChIKey is PFTNYVWFNUAIPN-AATRIKPKSA-N. The full InChI is InChI=1S/C18H22O5/c1-4-5-6-7-10-21-13-8-9-14-15(11-13)23-18(20)17(16(14)19)22-12(2)3/h5-6,8-9,11-12,19H,4,7,10H2,1-3H3/b6-5+.
What are the key properties of 7-[(E)-hex-3-enoxy]-4-hydroxy-3-propan-2-yloxychromen-2-one?
7-[(E)-hex-3-enoxy]-4-hydroxy-3-propan-2-yloxychromen-2-one has a molecular weight of 318.37 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-hex-3-enoxy]-4-hydroxy-3-propan-2-yloxychromen-2-one is sourced from PubChem (CID 54690514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).