3-but-3-enyl-7-pentoxyisochromen-1-one

C18H22O3 — CID 134190663

IUPAC3-but-3-enyl-7-pentoxyisochromen-1-one
SMILESC=CCCc1cc2ccc(OCCCCC)cc2c(=O)o1
InChIInChI=1S/C18H22O3/c1-3-5-7-11-20-15-10-9-14-12-16(8-6-4-2)21-18(19)17(14)13-15/h4,9-10,12-13H,2-3,5-8,11H2,1H3
InChIKeyMQDYXPAKQIHVRC-UHFFFAOYSA-N
MW286.37 g/mol
LogP4.48
Rot. Bonds8

About 3-but-3-enyl-7-pentoxyisochromen-1-one

3-but-3-enyl-7-pentoxyisochromen-1-one (PubChem CID 134190663) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is 3-but-3-enyl-7-pentoxyisochromen-1-one.

Molecular Properties

Compound Name3-but-3-enyl-7-pentoxyisochromen-1-one
PubChem CID134190663
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name3-but-3-enyl-7-pentoxyisochromen-1-one
SMILESC=CCCc1cc2ccc(OCCCCC)cc2c(=O)o1
InChIInChI=1S/C18H22O3/c1-3-5-7-11-20-15-10-9-14-12-16(8-6-4-2)21-18(19)17(14)13-15/h4,9-10,12-13H,2-3,5-8,11H2,1H3
InChIKeyMQDYXPAKQIHVRC-UHFFFAOYSA-N
XLogP4.48
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-amino-7-butoxyisochromen-1-one
CID 70216125
7-butoxy-3-(4-heptylphenyl)isochromen-1-one
CID 134190942
3-(2,3-difluoro-4-propylphenyl)-7-octoxyisochromen-1-one
CID 134190924
3,8-dioctoxybenzo[c]chromen-6-one
CID 150150540
7-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]-3-pentylisochromen-1-one
CID 134190948
7-butoxy-3-[(E)-dec-3-enyl]-8-fluoroisochromen-1-one
CID 134190562
8-fluoro-3-[(E)-pent-3-enyl]-7-undecoxyisochromen-1-one
CID 134190499
8-fluoro-7-hexoxy-3-prop-2-enylisochromen-1-one
CID 134190477
3-(4,4-difluorobut-3-enyl)-8-fluoro-7-octoxyisochromen-1-one
CID 134190603
3-[2-(4-but-3-enylphenyl)ethyl]-8-fluoro-7-propoxyisochromen-1-one
CID 134190782
3-butyl-8-fluoro-7-prop-2-enoxyisochromen-1-one
CID 134190517
8-fluoro-3-heptyl-7-pentoxyisochromen-1-one
CID 134190400

Frequently Asked Questions

What is the IUPAC name of 3-but-3-enyl-7-pentoxyisochromen-1-one?
The IUPAC name of 3-but-3-enyl-7-pentoxyisochromen-1-one (CID 134190663) is 3-but-3-enyl-7-pentoxyisochromen-1-one.
What is the SMILES notation for 3-but-3-enyl-7-pentoxyisochromen-1-one?
The canonical SMILES for 3-but-3-enyl-7-pentoxyisochromen-1-one is C=CCCc1cc2ccc(OCCCCC)cc2c(=O)o1.
What is the InChIKey of 3-but-3-enyl-7-pentoxyisochromen-1-one?
The InChIKey is MQDYXPAKQIHVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3/c1-3-5-7-11-20-15-10-9-14-12-16(8-6-4-2)21-18(19)17(14)13-15/h4,9-10,12-13H,2-3,5-8,11H2,1H3.
What are the key properties of 3-but-3-enyl-7-pentoxyisochromen-1-one?
3-but-3-enyl-7-pentoxyisochromen-1-one has a molecular weight of 286.37 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enyl-7-pentoxyisochromen-1-one is sourced from PubChem (CID 134190663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).