cis-(1S,2S)-1-methyl-4-propan-2-yl-1,2-bis(prop-2-enoxy)cyclohexane

C16H28O2 — CID 134158470

IUPACcis-(1S,2S)-1-methyl-4-propan-2-yl-1,2-bis(prop-2-enoxy)cyclohexane
SMILESC=CCO[C@H]1CC(C(C)C)CC[C@]1(C)OCC=C
InChIInChI=1S/C16H28O2/c1-6-10-17-15-12-14(13(3)4)8-9-16(15,5)18-11-7-2/h6-7,13-15H,1-2,8-12H2,3-5H3/t14?,15-,16-/m0/s1
InChIKeyQBAJLTGOXJLXLQ-YVZMLIKISA-N
MW252.40 g/mol
LogP3.97
Rot. Bonds7

About cis-(1S,2S)-1-methyl-4-propan-2-yl-1,2-bis(prop-2-enoxy)cyclohexane

cis-(1S,2S)-1-methyl-4-propan-2-yl-1,2-bis(prop-2-enoxy)cyclohexane (PubChem CID 134158470) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is cis-(1S,2S)-1-methyl-4-propan-2-yl-1,2-bis(prop-2-enoxy)cyclohexane.

Molecular Properties

Compound Namecis-(1S,2S)-1-methyl-4-propan-2-yl-1,2-bis(prop-2-enoxy)cyclohexane
PubChem CID134158470
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Namecis-(1S,2S)-1-methyl-4-propan-2-yl-1,2-bis(prop-2-enoxy)cyclohexane
SMILESC=CCO[C@H]1CC(C(C)C)CC[C@]1(C)OCC=C
InChIInChI=1S/C16H28O2/c1-6-10-17-15-12-14(13(3)4)8-9-16(15,5)18-11-7-2/h6-7,13-15H,1-2,8-12H2,3-5H3/t14?,15-,16-/m0/s1
InChIKeyQBAJLTGOXJLXLQ-YVZMLIKISA-N
XLogP3.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 53.97
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 cis-(1S,2S)-1-methyl-4-propan-2-yl-1,2-bis(prop-2-enoxy)cyclohexane?
The IUPAC name of cis-(1S,2S)-1-methyl-4-propan-2-yl-1,2-bis(prop-2-enoxy)cyclohexane (CID 134158470) is cis-(1S,2S)-1-methyl-4-propan-2-yl-1,2-bis(prop-2-enoxy)cyclohexane.
What is the SMILES notation for cis-(1S,2S)-1-methyl-4-propan-2-yl-1,2-bis(prop-2-enoxy)cyclohexane?
The canonical SMILES for cis-(1S,2S)-1-methyl-4-propan-2-yl-1,2-bis(prop-2-enoxy)cyclohexane is C=CCO[C@H]1CC(C(C)C)CC[C@]1(C)OCC=C.
What is the InChIKey of cis-(1S,2S)-1-methyl-4-propan-2-yl-1,2-bis(prop-2-enoxy)cyclohexane?
The InChIKey is QBAJLTGOXJLXLQ-YVZMLIKISA-N. The full InChI is InChI=1S/C16H28O2/c1-6-10-17-15-12-14(13(3)4)8-9-16(15,5)18-11-7-2/h6-7,13-15H,1-2,8-12H2,3-5H3/t14?,15-,16-/m0/s1.
What are the key properties of cis-(1S,2S)-1-methyl-4-propan-2-yl-1,2-bis(prop-2-enoxy)cyclohexane?
cis-(1S,2S)-1-methyl-4-propan-2-yl-1,2-bis(prop-2-enoxy)cyclohexane has a molecular weight of 252.40 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-1-methyl-4-propan-2-yl-1,2-bis(prop-2-enoxy)cyclohexane is sourced from PubChem (CID 134158470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).