(1S,2R,4R)-2-[(1Z)-hexa-1,5-dienoxy]-4-methyl-1-propan-2-ylcyclohexane

C16H28O — CID 15449907

IUPAC(1S,2R,4R)-2-[(1Z)-hexa-1,5-dienoxy]-4-methyl-1-propan-2-ylcyclohexane
SMILESC=CCC/C=C\O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C16H28O/c1-5-6-7-8-11-17-16-12-14(4)9-10-15(16)13(2)3/h5,8,11,13-16H,1,6-7,9-10,12H2,2-4H3/b11-8-/t14-,15+,16-/m1/s1
InChIKeyAMRRXECZFUMOGH-CIDUYRBDSA-N
MW236.40 g/mol
LogP4.94
Rot. Bonds6

About (1S,2R,4R)-2-[(1Z)-hexa-1,5-dienoxy]-4-methyl-1-propan-2-ylcyclohexane

(1S,2R,4R)-2-[(1Z)-hexa-1,5-dienoxy]-4-methyl-1-propan-2-ylcyclohexane (PubChem CID 15449907) has the molecular formula C16H28O and a molecular weight of 236.40 g/mol. Its IUPAC name is (1S,2R,4R)-2-[(1Z)-hexa-1,5-dienoxy]-4-methyl-1-propan-2-ylcyclohexane.

Molecular Properties

Compound Name(1S,2R,4R)-2-[(1Z)-hexa-1,5-dienoxy]-4-methyl-1-propan-2-ylcyclohexane
PubChem CID15449907
Molecular FormulaC16H28O
Molecular Weight236.40 g/mol
Exact Mass236.21
IUPAC Name(1S,2R,4R)-2-[(1Z)-hexa-1,5-dienoxy]-4-methyl-1-propan-2-ylcyclohexane
SMILESC=CCC/C=C\O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C16H28O/c1-5-6-7-8-11-17-16-12-14(4)9-10-15(16)13(2)3/h5,8,11,13-16H,1,6-7,9-10,12H2,2-4H3/b11-8-/t14-,15+,16-/m1/s1
InChIKeyAMRRXECZFUMOGH-CIDUYRBDSA-N
XLogP4.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,4R)-4-methyl-2-[(1E,3E)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybuta-1,3-dienoxy]-1-propan-2-ylcyclohexane
CID 10970493
(1S,2R,4R)-4-methyl-2-[(E)-oct-1-en-3-ynoxy]-1-propan-2-ylcyclohexane
CID 10978288
(1S,2R,4R)-4-methyl-2-[(1E,3Z)-octa-1,3-dienoxy]-1-propan-2-ylcyclohexane
CID 11065337
(1S,2R,4R)-4-methyl-1-propan-2-yl-2-[(E)-prop-1-enoxy]cyclohexane
CID 11206383
(1S,2R,4R)-4-methyl-1-propan-2-yl-2-[(Z)-prop-1-enoxy]cyclohexane
CID 13808323
(1S,2R,4R)-2-[(Z)-but-1-enoxy]-4-methyl-1-propan-2-ylcyclohexane
CID 13808327
(1S,2R,4R)-2-[(E)-but-1-enoxy]-4-methyl-1-propan-2-ylcyclohexane
CID 13808328
(1S,2R,4R)-4-methyl-2-[(E)-oct-3-en-1-ynoxy]-1-propan-2-ylcyclohexane
CID 15417807
(1S,2R,4R)-4-methyl-2-[(Z)-oct-3-en-1-ynoxy]-1-propan-2-ylcyclohexane
CID 15417808
(1S,2R,4R)-4-methyl-2-[(Z)-oct-1-en-3-ynoxy]-1-propan-2-ylcyclohexane
CID 15417809
(1S,2R,4R)-4-methyl-2-[(1Z,3E)-octa-1,3-dienoxy]-1-propan-2-ylcyclohexane
CID 15417810
(1S,2R,4R)-2-[(E)-1-bromo-4-methylpent-1-enoxy]-4-methyl-1-propan-2-ylcyclohexane
CID 15530587

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-2-[(1Z)-hexa-1,5-dienoxy]-4-methyl-1-propan-2-ylcyclohexane?
The IUPAC name of (1S,2R,4R)-2-[(1Z)-hexa-1,5-dienoxy]-4-methyl-1-propan-2-ylcyclohexane (CID 15449907) is (1S,2R,4R)-2-[(1Z)-hexa-1,5-dienoxy]-4-methyl-1-propan-2-ylcyclohexane.
What is the SMILES notation for (1S,2R,4R)-2-[(1Z)-hexa-1,5-dienoxy]-4-methyl-1-propan-2-ylcyclohexane?
The canonical SMILES for (1S,2R,4R)-2-[(1Z)-hexa-1,5-dienoxy]-4-methyl-1-propan-2-ylcyclohexane is C=CCC/C=C\O[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of (1S,2R,4R)-2-[(1Z)-hexa-1,5-dienoxy]-4-methyl-1-propan-2-ylcyclohexane?
The InChIKey is AMRRXECZFUMOGH-CIDUYRBDSA-N. The full InChI is InChI=1S/C16H28O/c1-5-6-7-8-11-17-16-12-14(4)9-10-15(16)13(2)3/h5,8,11,13-16H,1,6-7,9-10,12H2,2-4H3/b11-8-/t14-,15+,16-/m1/s1.
What are the key properties of (1S,2R,4R)-2-[(1Z)-hexa-1,5-dienoxy]-4-methyl-1-propan-2-ylcyclohexane?
(1S,2R,4R)-2-[(1Z)-hexa-1,5-dienoxy]-4-methyl-1-propan-2-ylcyclohexane has a molecular weight of 236.40 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-2-[(1Z)-hexa-1,5-dienoxy]-4-methyl-1-propan-2-ylcyclohexane is sourced from PubChem (CID 15449907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).