4,7-didecoxy-3-hex-3-enoxychromen-2-one

C35H56O5 — CID 54524613

IUPAC4,7-didecoxy-3-hex-3-enoxychromen-2-one
SMILESCCC=CCCOc1c(OCCCCCCCCCC)c2ccc(OCCCCCCCCCC)cc2oc1=O
InChIInChI=1S/C35H56O5/c1-4-7-10-13-15-17-19-22-26-37-30-24-25-31-32(29-30)40-35(36)34(39-28-21-12-9-6-3)33(31)38-27-23-20-18-16-14-11-8-5-2/h9,12,24-25,29H,4-8,10-11,13-23,26-28H2,1-3H3
InChIKeyYSGCTGBQQXWXRB-UHFFFAOYSA-N
MW556.83 g/mol
LogP10.57
Rot. Bonds25

About 4,7-didecoxy-3-hex-3-enoxychromen-2-one

4,7-didecoxy-3-hex-3-enoxychromen-2-one (PubChem CID 54524613) has the molecular formula C35H56O5 and a molecular weight of 556.83 g/mol. Its IUPAC name is 4,7-didecoxy-3-hex-3-enoxychromen-2-one.

Molecular Properties

Compound Name4,7-didecoxy-3-hex-3-enoxychromen-2-one
PubChem CID54524613
Molecular FormulaC35H56O5
Molecular Weight556.83 g/mol
Exact Mass556.41
IUPAC Name4,7-didecoxy-3-hex-3-enoxychromen-2-one
SMILESCCC=CCCOc1c(OCCCCCCCCCC)c2ccc(OCCCCCCCCCC)cc2oc1=O
InChIInChI=1S/C35H56O5/c1-4-7-10-13-15-17-19-22-26-37-30-24-25-31-32(29-30)40-35(36)34(39-28-21-12-9-6-3)33(31)38-27-23-20-18-16-14-11-8-5-2/h9,12,24-25,29H,4-8,10-11,13-23,26-28H2,1-3H3
InChIKeyYSGCTGBQQXWXRB-UHFFFAOYSA-N
XLogP10.57
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.83
LogP ≤ 510.57
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-3,7-bis[(E)-hex-3-enoxy]chromen-2-one
CID 19929786
[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
[3-decoxy-4-[(E)-hex-3-enoxy]-2-oxochromen-7-yl] acetate
CID 19929216
4-decoxy-3-[(E)-hex-3-enoxy]-7-hydroxychromen-2-one
CID 19929287
[3,7-bis(hex-3-enoxy)-2-oxochromen-4-yl] acetate
CID 54140850
3,4-bis(hex-3-enoxy)-7-[(2-methylpropan-2-yl)oxy]chromen-2-one
CID 54312103
3-hex-3-enoxy-4,7-di(propan-2-yloxy)chromen-2-one
CID 54183997
(3-acetyloxy-7-hex-3-enoxy-2-oxochromen-4-yl) acetate
CID 54030802
3,8-dioctoxybenzo[c]chromen-6-one
CID 150150540
(3-hex-3-enoxy-4-methoxy-2-oxochromen-7-yl) acetate
CID 54156543
7-[(E)-hex-3-enoxy]-4-hydroxy-3-propan-2-yloxychromen-2-one
CID 54690514

Frequently Asked Questions

What is the IUPAC name of 4,7-didecoxy-3-hex-3-enoxychromen-2-one?
The IUPAC name of 4,7-didecoxy-3-hex-3-enoxychromen-2-one (CID 54524613) is 4,7-didecoxy-3-hex-3-enoxychromen-2-one.
What is the SMILES notation for 4,7-didecoxy-3-hex-3-enoxychromen-2-one?
The canonical SMILES for 4,7-didecoxy-3-hex-3-enoxychromen-2-one is CCC=CCCOc1c(OCCCCCCCCCC)c2ccc(OCCCCCCCCCC)cc2oc1=O.
What is the InChIKey of 4,7-didecoxy-3-hex-3-enoxychromen-2-one?
The InChIKey is YSGCTGBQQXWXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56O5/c1-4-7-10-13-15-17-19-22-26-37-30-24-25-31-32(29-30)40-35(36)34(39-28-21-12-9-6-3)33(31)38-27-23-20-18-16-14-11-8-5-2/h9,12,24-25,29H,4-8,10-11,13-23,26-28H2,1-3H3.
What are the key properties of 4,7-didecoxy-3-hex-3-enoxychromen-2-one?
4,7-didecoxy-3-hex-3-enoxychromen-2-one has a molecular weight of 556.83 g/mol, XLogP of 10.57, 25 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-didecoxy-3-hex-3-enoxychromen-2-one is sourced from PubChem (CID 54524613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).