(1S,2R,4R)-2-but-3-enoxy-4-methyl-1-propan-2-ylcyclohexane

C14H26O — CID 59927770

IUPAC(1S,2R,4R)-2-but-3-enoxy-4-methyl-1-propan-2-ylcyclohexane
SMILESC=CCCO[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C14H26O/c1-5-6-9-15-14-10-12(4)7-8-13(14)11(2)3/h5,11-14H,1,6-10H2,2-4H3/t12-,13+,14-/m1/s1
InChIKeySQQAEBIELSFJOS-HZSPNIEDSA-N
MW210.36 g/mol
LogP4.04
Rot. Bonds5

About (1S,2R,4R)-2-but-3-enoxy-4-methyl-1-propan-2-ylcyclohexane

(1S,2R,4R)-2-but-3-enoxy-4-methyl-1-propan-2-ylcyclohexane (PubChem CID 59927770) has the molecular formula C14H26O and a molecular weight of 210.36 g/mol. Its IUPAC name is (1S,2R,4R)-2-but-3-enoxy-4-methyl-1-propan-2-ylcyclohexane.

Molecular Properties

Compound Name(1S,2R,4R)-2-but-3-enoxy-4-methyl-1-propan-2-ylcyclohexane
PubChem CID59927770
Molecular FormulaC14H26O
Molecular Weight210.36 g/mol
Exact Mass210.20
IUPAC Name(1S,2R,4R)-2-but-3-enoxy-4-methyl-1-propan-2-ylcyclohexane
SMILESC=CCCO[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C14H26O/c1-5-6-9-15-14-10-12(4)7-8-13(14)11(2)3/h5,11-14H,1,6-10H2,2-4H3/t12-,13+,14-/m1/s1
InChIKeySQQAEBIELSFJOS-HZSPNIEDSA-N
XLogP4.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.36
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanethiol
CID 131866620
4-methyl-1-propan-2-yl-2-propoxycyclohexane
CID 54499043
2-[(1R,2S,5R)-2-ethenyl-5-methylcyclohexyl]oxyethyl 2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl carbonate
CID 163833047
(1S,2R,4R)-2-(2-bromoethoxy)-4-methyl-1-propan-2-ylcyclohexane
CID 22883721
2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanol
CID 11651336
3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-1-ol
CID 16734861
(1S,2R,4R)-2-ethoxy-4-methyl-1-propan-2-ylcyclohexane
CID 11086237
(1S,2R,4R)-2-(chloromethoxy)-4-methyl-1-propan-2-ylcyclohexane
CID 2724987
5-(5-methyl-2-propan-2-ylcyclohexyl)oxypentan-1-amine
CID 54966296
N-(cyclopropylmethyl)-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanamine
CID 62572050
(1S,2R,4R)-4-methyl-2-(2-methylhex-5-en-3-yloxy)-1-propan-2-ylcyclohexane
CID 15373905
4-methyl-N-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethyl]pentan-1-amine
CID 63505523

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-2-but-3-enoxy-4-methyl-1-propan-2-ylcyclohexane?
The IUPAC name of (1S,2R,4R)-2-but-3-enoxy-4-methyl-1-propan-2-ylcyclohexane (CID 59927770) is (1S,2R,4R)-2-but-3-enoxy-4-methyl-1-propan-2-ylcyclohexane.
What is the SMILES notation for (1S,2R,4R)-2-but-3-enoxy-4-methyl-1-propan-2-ylcyclohexane?
The canonical SMILES for (1S,2R,4R)-2-but-3-enoxy-4-methyl-1-propan-2-ylcyclohexane is C=CCCO[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of (1S,2R,4R)-2-but-3-enoxy-4-methyl-1-propan-2-ylcyclohexane?
The InChIKey is SQQAEBIELSFJOS-HZSPNIEDSA-N. The full InChI is InChI=1S/C14H26O/c1-5-6-9-15-14-10-12(4)7-8-13(14)11(2)3/h5,11-14H,1,6-10H2,2-4H3/t12-,13+,14-/m1/s1.
What are the key properties of (1S,2R,4R)-2-but-3-enoxy-4-methyl-1-propan-2-ylcyclohexane?
(1S,2R,4R)-2-but-3-enoxy-4-methyl-1-propan-2-ylcyclohexane has a molecular weight of 210.36 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-2-but-3-enoxy-4-methyl-1-propan-2-ylcyclohexane is sourced from PubChem (CID 59927770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).