11-(4-hydroxybutyl)-14-oxatetracyclo[6.5.1.02,7.09,13]tetradeca-1(13),2,4,6,8,11-hexaen-10-one

C17H14O3 — CID 142668503

IUPAC11-(4-hydroxybutyl)-14-oxatetracyclo[6.5.1.02,7.09,13]tetradeca-1(13),2,4,6,8,11-hexaen-10-one
SMILESO=C1C(CCCCO)=Cc2c1c1oc2c2ccccc12
InChIInChI=1S/C17H14O3/c18-8-4-3-5-10-9-13-14(15(10)19)17-12-7-2-1-6-11(12)16(13)20-17/h1-2,6-7,9,18H,3-5,8H2
InChIKeyCZZRMCZZKWKZDA-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.77
Rot. Bonds4

About 11-(4-hydroxybutyl)-14-oxatetracyclo[6.5.1.02,7.09,13]tetradeca-1(13),2,4,6,8,11-hexaen-10-one

11-(4-hydroxybutyl)-14-oxatetracyclo[6.5.1.02,7.09,13]tetradeca-1(13),2,4,6,8,11-hexaen-10-one (PubChem CID 142668503) has the molecular formula C17H14O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 11-(4-hydroxybutyl)-14-oxatetracyclo[6.5.1.02,7.09,13]tetradeca-1(13),2,4,6,8,11-hexaen-10-one.

Molecular Properties

Compound Name11-(4-hydroxybutyl)-14-oxatetracyclo[6.5.1.02,7.09,13]tetradeca-1(13),2,4,6,8,11-hexaen-10-one
PubChem CID142668503
Molecular FormulaC17H14O3
Molecular Weight266.30 g/mol
Exact Mass266.09
IUPAC Name11-(4-hydroxybutyl)-14-oxatetracyclo[6.5.1.02,7.09,13]tetradeca-1(13),2,4,6,8,11-hexaen-10-one
SMILESO=C1C(CCCCO)=Cc2c1c1oc2c2ccccc12
InChIInChI=1S/C17H14O3/c18-8-4-3-5-10-9-13-14(15(10)19)17-12-7-2-1-6-11(12)16(13)20-17/h1-2,6-7,9,18H,3-5,8H2
InChIKeyCZZRMCZZKWKZDA-UHFFFAOYSA-N
XLogP3.77
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-(4-hydroxybutyl)-14-oxatetracyclo[6.5.1.02,7.09,13]tetradeca-1(13),2,4,6,8,11-hexaen-10-one?
The IUPAC name of 11-(4-hydroxybutyl)-14-oxatetracyclo[6.5.1.02,7.09,13]tetradeca-1(13),2,4,6,8,11-hexaen-10-one (CID 142668503) is 11-(4-hydroxybutyl)-14-oxatetracyclo[6.5.1.02,7.09,13]tetradeca-1(13),2,4,6,8,11-hexaen-10-one.
What is the SMILES notation for 11-(4-hydroxybutyl)-14-oxatetracyclo[6.5.1.02,7.09,13]tetradeca-1(13),2,4,6,8,11-hexaen-10-one?
The canonical SMILES for 11-(4-hydroxybutyl)-14-oxatetracyclo[6.5.1.02,7.09,13]tetradeca-1(13),2,4,6,8,11-hexaen-10-one is O=C1C(CCCCO)=Cc2c1c1oc2c2ccccc12.
What is the InChIKey of 11-(4-hydroxybutyl)-14-oxatetracyclo[6.5.1.02,7.09,13]tetradeca-1(13),2,4,6,8,11-hexaen-10-one?
The InChIKey is CZZRMCZZKWKZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O3/c18-8-4-3-5-10-9-13-14(15(10)19)17-12-7-2-1-6-11(12)16(13)20-17/h1-2,6-7,9,18H,3-5,8H2.
What are the key properties of 11-(4-hydroxybutyl)-14-oxatetracyclo[6.5.1.02,7.09,13]tetradeca-1(13),2,4,6,8,11-hexaen-10-one?
11-(4-hydroxybutyl)-14-oxatetracyclo[6.5.1.02,7.09,13]tetradeca-1(13),2,4,6,8,11-hexaen-10-one has a molecular weight of 266.30 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-hydroxybutyl)-14-oxatetracyclo[6.5.1.02,7.09,13]tetradeca-1(13),2,4,6,8,11-hexaen-10-one is sourced from PubChem (CID 142668503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).