8-hydroxy-14-pentyl-1-oxacyclotetradec-5-yne-2,10-dione

C18H28O4 — CID 607432

IUPAC8-hydroxy-14-pentyl-1-oxacyclotetradec-5-yne-2,10-dione
SMILESCCCCCC1CCCC(=O)CC(O)CC#CCCC(=O)O1
InChIInChI=1S/C18H28O4/c1-2-3-5-11-17-12-8-10-16(20)14-15(19)9-6-4-7-13-18(21)22-17/h15,17,19H,2-3,5,7-14H2,1H3
InChIKeyAFGNCSIJCHTWEH-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.16
Rot. Bonds4

About 8-hydroxy-14-pentyl-1-oxacyclotetradec-5-yne-2,10-dione

8-hydroxy-14-pentyl-1-oxacyclotetradec-5-yne-2,10-dione (PubChem CID 607432) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 8-hydroxy-14-pentyl-1-oxacyclotetradec-5-yne-2,10-dione.

Molecular Properties

Compound Name8-hydroxy-14-pentyl-1-oxacyclotetradec-5-yne-2,10-dione
PubChem CID607432
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name8-hydroxy-14-pentyl-1-oxacyclotetradec-5-yne-2,10-dione
SMILESCCCCCC1CCCC(=O)CC(O)CC#CCCC(=O)O1
InChIInChI=1S/C18H28O4/c1-2-3-5-11-17-12-8-10-16(20)14-15(19)9-6-4-7-13-18(21)22-17/h15,17,19H,2-3,5,7-14H2,1H3
InChIKeyAFGNCSIJCHTWEH-UHFFFAOYSA-N
XLogP3.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-hydroxy-16-pentyl-15-oxa-1,5-dithiaspiro[5.13]nonadec-10-yn-14-one
CID 625946
6-icosyloxan-2-one
CID 100966702
8-octyloxocan-2-one
CID 90108064
(5S)-5-tridecyloxolan-2-one
CID 11065462
(5S)-5-pentacosyloxolan-2-one
CID 11102176
5-octyloxolan-2-one
CID 16821
(5R)-5-butyloxolan-2-one
CID 7057971
(6Z)-2-dodecyl-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 45029054
(6R)-6-[(5S)-5-methylheptyl]oxan-2-one
CID 163061475
(2S,5S,6E,8R)-5,8-dihydroxy-2-nonyl-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 57409556
(5S)-5-tetradec-5-ynyloxolan-2-one
CID 171341399
6-heptyloxan-2-one;1-(3-hydroxypropyl)pyrrolidin-2-one;1-octylpyrrolidin-2-one
CID 158031281

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-14-pentyl-1-oxacyclotetradec-5-yne-2,10-dione?
The IUPAC name of 8-hydroxy-14-pentyl-1-oxacyclotetradec-5-yne-2,10-dione (CID 607432) is 8-hydroxy-14-pentyl-1-oxacyclotetradec-5-yne-2,10-dione.
What is the SMILES notation for 8-hydroxy-14-pentyl-1-oxacyclotetradec-5-yne-2,10-dione?
The canonical SMILES for 8-hydroxy-14-pentyl-1-oxacyclotetradec-5-yne-2,10-dione is CCCCCC1CCCC(=O)CC(O)CC#CCCC(=O)O1.
What is the InChIKey of 8-hydroxy-14-pentyl-1-oxacyclotetradec-5-yne-2,10-dione?
The InChIKey is AFGNCSIJCHTWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-2-3-5-11-17-12-8-10-16(20)14-15(19)9-6-4-7-13-18(21)22-17/h15,17,19H,2-3,5,7-14H2,1H3.
What are the key properties of 8-hydroxy-14-pentyl-1-oxacyclotetradec-5-yne-2,10-dione?
8-hydroxy-14-pentyl-1-oxacyclotetradec-5-yne-2,10-dione has a molecular weight of 308.42 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-14-pentyl-1-oxacyclotetradec-5-yne-2,10-dione is sourced from PubChem (CID 607432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).