(5S)-5-tetradec-5-ynyloxolan-2-one

C18H30O2 — CID 171341399

IUPAC(5S)-5-tetradec-5-ynyloxolan-2-one
SMILESCCCCCCCCC#CCCCC[C@H]1CCC(=O)O1
InChIInChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16-18(19)20-17/h17H,2-8,11-16H2,1H3/t17-/m0/s1
InChIKeyVIWMGWIEJXSVHT-KRWDZBQOSA-N
MW278.44 g/mol
LogP5.01
Rot. Bonds10

About (5S)-5-tetradec-5-ynyloxolan-2-one

(5S)-5-tetradec-5-ynyloxolan-2-one (PubChem CID 171341399) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is (5S)-5-tetradec-5-ynyloxolan-2-one.

Molecular Properties

Compound Name(5S)-5-tetradec-5-ynyloxolan-2-one
PubChem CID171341399
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name(5S)-5-tetradec-5-ynyloxolan-2-one
SMILESCCCCCCCCC#CCCCC[C@H]1CCC(=O)O1
InChIInChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16-18(19)20-17/h17H,2-8,11-16H2,1H3/t17-/m0/s1
InChIKeyVIWMGWIEJXSVHT-KRWDZBQOSA-N
XLogP5.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(5S)-5-tridecyloxolan-2-one
CID 11065462
5-octyloxolan-2-one
CID 16821
(5S)-5-pentacosyloxolan-2-one
CID 11102176
(5R)-5-butyloxolan-2-one
CID 7057971
6-icosyloxan-2-one
CID 100966702
5-decyloxolan-2-one;4-methyl-5-pentyloxolan-2-one
CID 164873701
8-octyloxocan-2-one
CID 90108064
6-undecyloxane-2,3-dione
CID 90743171
(6Z)-2-dodecyl-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 45029054
5-[(Z)-dec-7-enyl]oxolan-2-one
CID 53238344
4-dodecyloxetan-2-one
CID 90110174
5-[(E)-oct-6-enyl]oxolan-2-one
CID 53238342

Frequently Asked Questions

What is the IUPAC name of (5S)-5-tetradec-5-ynyloxolan-2-one?
The IUPAC name of (5S)-5-tetradec-5-ynyloxolan-2-one (CID 171341399) is (5S)-5-tetradec-5-ynyloxolan-2-one.
What is the SMILES notation for (5S)-5-tetradec-5-ynyloxolan-2-one?
The canonical SMILES for (5S)-5-tetradec-5-ynyloxolan-2-one is CCCCCCCCC#CCCCC[C@H]1CCC(=O)O1.
What is the InChIKey of (5S)-5-tetradec-5-ynyloxolan-2-one?
The InChIKey is VIWMGWIEJXSVHT-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16-18(19)20-17/h17H,2-8,11-16H2,1H3/t17-/m0/s1.
What are the key properties of (5S)-5-tetradec-5-ynyloxolan-2-one?
(5S)-5-tetradec-5-ynyloxolan-2-one has a molecular weight of 278.44 g/mol, XLogP of 5.01, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-tetradec-5-ynyloxolan-2-one is sourced from PubChem (CID 171341399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).