(2S)-2-[(E,1R,2S)-2-methyl-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pent-3-enyl]cyclohexan-1-one

C29H46O2 — CID 11384803

IUPAC(2S)-2-[(E,1R,2S)-2-methyl-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pent-3-enyl]cyclohexan-1-one
SMILESC/C=C/[C@H](C)[C@@H](O[C@H](C)c1c(C(C)C)cc(C(C)C)cc1C(C)C)[C@@H]1CCCCC1=O
InChIInChI=1S/C29H46O2/c1-10-13-21(8)29(24-14-11-12-15-27(24)30)31-22(9)28-25(19(4)5)16-23(18(2)3)17-26(28)20(6)7/h10,13,16-22,24,29H,11-12,14-15H2,1-9H3/b13-10+/t21-,22+,24+,29+/m0/s1
InChIKeyMPRFVCLLUSRJHL-VENXPGQZSA-N
MW426.69 g/mol
LogP8.47
Rot. Bonds9

About (2S)-2-[(E,1R,2S)-2-methyl-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pent-3-enyl]cyclohexan-1-one

(2S)-2-[(E,1R,2S)-2-methyl-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pent-3-enyl]cyclohexan-1-one (PubChem CID 11384803) has the molecular formula C29H46O2 and a molecular weight of 426.69 g/mol. Its IUPAC name is (2S)-2-[(E,1R,2S)-2-methyl-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pent-3-enyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[(E,1R,2S)-2-methyl-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pent-3-enyl]cyclohexan-1-one
PubChem CID11384803
Molecular FormulaC29H46O2
Molecular Weight426.69 g/mol
Exact Mass426.35
IUPAC Name(2S)-2-[(E,1R,2S)-2-methyl-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pent-3-enyl]cyclohexan-1-one
SMILESC/C=C/[C@H](C)[C@@H](O[C@H](C)c1c(C(C)C)cc(C(C)C)cc1C(C)C)[C@@H]1CCCCC1=O
InChIInChI=1S/C29H46O2/c1-10-13-21(8)29(24-14-11-12-15-27(24)30)31-22(9)28-25(19(4)5)16-23(18(2)3)17-26(28)20(6)7/h10,13,16-22,24,29H,11-12,14-15H2,1-9H3/b13-10+/t21-,22+,24+,29+/m0/s1
InChIKeyMPRFVCLLUSRJHL-VENXPGQZSA-N
XLogP8.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.69
LogP ≤ 58.47
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 (2S)-2-[(E,1R,2S)-2-methyl-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pent-3-enyl]cyclohexan-1-one?
The IUPAC name of (2S)-2-[(E,1R,2S)-2-methyl-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pent-3-enyl]cyclohexan-1-one (CID 11384803) is (2S)-2-[(E,1R,2S)-2-methyl-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pent-3-enyl]cyclohexan-1-one.
What is the SMILES notation for (2S)-2-[(E,1R,2S)-2-methyl-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pent-3-enyl]cyclohexan-1-one?
The canonical SMILES for (2S)-2-[(E,1R,2S)-2-methyl-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pent-3-enyl]cyclohexan-1-one is C/C=C/[C@H](C)[C@@H](O[C@H](C)c1c(C(C)C)cc(C(C)C)cc1C(C)C)[C@@H]1CCCCC1=O.
What is the InChIKey of (2S)-2-[(E,1R,2S)-2-methyl-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pent-3-enyl]cyclohexan-1-one?
The InChIKey is MPRFVCLLUSRJHL-VENXPGQZSA-N. The full InChI is InChI=1S/C29H46O2/c1-10-13-21(8)29(24-14-11-12-15-27(24)30)31-22(9)28-25(19(4)5)16-23(18(2)3)17-26(28)20(6)7/h10,13,16-22,24,29H,11-12,14-15H2,1-9H3/b13-10+/t21-,22+,24+,29+/m0/s1.
What are the key properties of (2S)-2-[(E,1R,2S)-2-methyl-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pent-3-enyl]cyclohexan-1-one?
(2S)-2-[(E,1R,2S)-2-methyl-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pent-3-enyl]cyclohexan-1-one has a molecular weight of 426.69 g/mol, XLogP of 8.47, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(E,1R,2S)-2-methyl-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pent-3-enyl]cyclohexan-1-one is sourced from PubChem (CID 11384803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).