(7Z)-2-methyl-10,11-di(propan-2-yl)-1-oxa-3-thiacycloundec-7-ene

C16H30OS — CID 170357844

IUPAC(7Z)-2-methyl-10,11-di(propan-2-yl)-1-oxa-3-thiacycloundec-7-ene
SMILESCC1OC(C(C)C)C(C(C)C)C/C=C\CCCS1
InChIInChI=1S/C16H30OS/c1-12(2)15-10-8-6-7-9-11-18-14(5)17-16(15)13(3)4/h6,8,12-16H,7,9-11H2,1-5H3/b8-6-
InChIKeySAGSMSQBRKYHAX-VURMDHGXSA-N
MW270.48 g/mol
LogP5.12
Rot. Bonds2

About (7Z)-2-methyl-10,11-di(propan-2-yl)-1-oxa-3-thiacycloundec-7-ene

(7Z)-2-methyl-10,11-di(propan-2-yl)-1-oxa-3-thiacycloundec-7-ene (PubChem CID 170357844) has the molecular formula C16H30OS and a molecular weight of 270.48 g/mol. Its IUPAC name is (7Z)-2-methyl-10,11-di(propan-2-yl)-1-oxa-3-thiacycloundec-7-ene.

Molecular Properties

Compound Name(7Z)-2-methyl-10,11-di(propan-2-yl)-1-oxa-3-thiacycloundec-7-ene
PubChem CID170357844
Molecular FormulaC16H30OS
Molecular Weight270.48 g/mol
Exact Mass270.20
IUPAC Name(7Z)-2-methyl-10,11-di(propan-2-yl)-1-oxa-3-thiacycloundec-7-ene
SMILESCC1OC(C(C)C)C(C(C)C)C/C=C\CCCS1
InChIInChI=1S/C16H30OS/c1-12(2)15-10-8-6-7-9-11-18-14(5)17-16(15)13(3)4/h6,8,12-16H,7,9-11H2,1-5H3/b8-6-
InChIKeySAGSMSQBRKYHAX-VURMDHGXSA-N
XLogP5.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.48
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7Z)-2-methyl-10,11-di(propan-2-yl)-1-oxa-3-thiacycloundec-7-ene?
The IUPAC name of (7Z)-2-methyl-10,11-di(propan-2-yl)-1-oxa-3-thiacycloundec-7-ene (CID 170357844) is (7Z)-2-methyl-10,11-di(propan-2-yl)-1-oxa-3-thiacycloundec-7-ene.
What is the SMILES notation for (7Z)-2-methyl-10,11-di(propan-2-yl)-1-oxa-3-thiacycloundec-7-ene?
The canonical SMILES for (7Z)-2-methyl-10,11-di(propan-2-yl)-1-oxa-3-thiacycloundec-7-ene is CC1OC(C(C)C)C(C(C)C)C/C=C\CCCS1.
What is the InChIKey of (7Z)-2-methyl-10,11-di(propan-2-yl)-1-oxa-3-thiacycloundec-7-ene?
The InChIKey is SAGSMSQBRKYHAX-VURMDHGXSA-N. The full InChI is InChI=1S/C16H30OS/c1-12(2)15-10-8-6-7-9-11-18-14(5)17-16(15)13(3)4/h6,8,12-16H,7,9-11H2,1-5H3/b8-6-.
What are the key properties of (7Z)-2-methyl-10,11-di(propan-2-yl)-1-oxa-3-thiacycloundec-7-ene?
(7Z)-2-methyl-10,11-di(propan-2-yl)-1-oxa-3-thiacycloundec-7-ene has a molecular weight of 270.48 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-2-methyl-10,11-di(propan-2-yl)-1-oxa-3-thiacycloundec-7-ene is sourced from PubChem (CID 170357844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).