(6Z)-2,10,11-tri(propan-2-yl)-1-oxa-3-thiacycloundec-6-ene

C18H34OS — CID 176871502

IUPAC(6Z)-2,10,11-tri(propan-2-yl)-1-oxa-3-thiacycloundec-6-ene
SMILESCC(C)C1OC(C(C)C)C(C(C)C)CC/C=C\CCS1
InChIInChI=1S/C18H34OS/c1-13(2)16-11-9-7-8-10-12-20-18(15(5)6)19-17(16)14(3)4/h7-8,13-18H,9-12H2,1-6H3/b8-7-
InChIKeyQFEHRTKEBXCXMH-FPLPWBNLSA-N
MW298.54 g/mol
LogP5.76
Rot. Bonds3

About (6Z)-2,10,11-tri(propan-2-yl)-1-oxa-3-thiacycloundec-6-ene

(6Z)-2,10,11-tri(propan-2-yl)-1-oxa-3-thiacycloundec-6-ene (PubChem CID 176871502) has the molecular formula C18H34OS and a molecular weight of 298.54 g/mol. Its IUPAC name is (6Z)-2,10,11-tri(propan-2-yl)-1-oxa-3-thiacycloundec-6-ene.

Molecular Properties

Compound Name(6Z)-2,10,11-tri(propan-2-yl)-1-oxa-3-thiacycloundec-6-ene
PubChem CID176871502
Molecular FormulaC18H34OS
Molecular Weight298.54 g/mol
Exact Mass298.23
IUPAC Name(6Z)-2,10,11-tri(propan-2-yl)-1-oxa-3-thiacycloundec-6-ene
SMILESCC(C)C1OC(C(C)C)C(C(C)C)CC/C=C\CCS1
InChIInChI=1S/C18H34OS/c1-13(2)16-11-9-7-8-10-12-20-18(15(5)6)19-17(16)14(3)4/h7-8,13-18H,9-12H2,1-6H3/b8-7-
InChIKeyQFEHRTKEBXCXMH-FPLPWBNLSA-N
XLogP5.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.54
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-3-((3E,7E,11E)-3,7,12-trimethyl-14-(6-methylhept-5-en-2-ylthio)tetradeca-3,7,11-trienyl)oxirane
CID 10095126
2,2-Dimethyl-3-[(E)-3-methyl-7-((3E,7E)-4,8,12-trimethyl-trideca-3,7,11-trienylsulfanyl)-oct-3-enyl]-oxirane
CID 10765813
2,2-Dimethyl-3-[(3E,7E,11E)-3,7,12-trimethyl-15-(4-methyl-pent-3-enylsulfanyl)-pentadeca-3,7,11-trienyl]-oxirane
CID 11743563
2,2-dimethyl-3-((E)-3-methyl-7-((3E,8E)-4,8,12-trimethyltrideca-3,8,11-trienylthio)oct-3-enyl)oxirane
CID 44445123
3-((3E,7E)-11-((E)-4,8-dimethylnona-4,7-dienylthio)-3,7-dimethylundeca-3,7-dienyl)-2,2-dimethyloxirane
CID 44445124
3-[(3E,7E)-11-((E)-4,8-Dimethyl-nona-3,7-dienylsulfanyl)-3,7-dimethyl-undeca-3,7-dienyl]-2,2-dimethyl-oxirane
CID 10502890
2,2-dimethyl-3-[(3E,11E)-3,7,12-trimethyl-15-[(4-methylpent-3-en-1-yl)sulfanyl]pentadeca-3,7,11-trien-1-yl]oxirane
CID 73755233
3-(Ethylthio)-3-methyl-5-(2,6,6-trimethyl-2-cyclohexen-1-yl)-4-pentenal diethyl monothioacetal
CID 129878636
3-Heptyl-4-(oct-2-enylsulfanylmethyl)oxolane
CID 57150197
(3S,4R)-3-hept-2-enyl-4-(hexoxymethyl)thiolane
CID 57240776
3-Heptyl-4-(2-hex-3-enoxyethyl)thiolane
CID 57278974
2-[2-(2-Methylsulfanylethyl)hex-4-enyl]oxolane
CID 70455939

Frequently Asked Questions

What is the IUPAC name of (6Z)-2,10,11-tri(propan-2-yl)-1-oxa-3-thiacycloundec-6-ene?
The IUPAC name of (6Z)-2,10,11-tri(propan-2-yl)-1-oxa-3-thiacycloundec-6-ene (CID 176871502) is (6Z)-2,10,11-tri(propan-2-yl)-1-oxa-3-thiacycloundec-6-ene.
What is the SMILES notation for (6Z)-2,10,11-tri(propan-2-yl)-1-oxa-3-thiacycloundec-6-ene?
The canonical SMILES for (6Z)-2,10,11-tri(propan-2-yl)-1-oxa-3-thiacycloundec-6-ene is CC(C)C1OC(C(C)C)C(C(C)C)CC/C=C\CCS1.
What is the InChIKey of (6Z)-2,10,11-tri(propan-2-yl)-1-oxa-3-thiacycloundec-6-ene?
The InChIKey is QFEHRTKEBXCXMH-FPLPWBNLSA-N. The full InChI is InChI=1S/C18H34OS/c1-13(2)16-11-9-7-8-10-12-20-18(15(5)6)19-17(16)14(3)4/h7-8,13-18H,9-12H2,1-6H3/b8-7-.
What are the key properties of (6Z)-2,10,11-tri(propan-2-yl)-1-oxa-3-thiacycloundec-6-ene?
(6Z)-2,10,11-tri(propan-2-yl)-1-oxa-3-thiacycloundec-6-ene has a molecular weight of 298.54 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-2,10,11-tri(propan-2-yl)-1-oxa-3-thiacycloundec-6-ene is sourced from PubChem (CID 176871502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).