(1R,2R,3R,6S)-3,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]cyclohex-4-ene-1,2-dicarbonitrile

C28H44N2O2 — CID 100959979

IUPAC(1R,2R,3R,6S)-3,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]cyclohex-4-ene-1,2-dicarbonitrile
SMILESCC1CCC(C(C)C)C(O[C@H]2C=C[C@@H](OC3CC(C)CCC3C(C)C)[C@@H](C#N)[C@@H]2C#N)C1
InChIInChI=1S/C28H44N2O2/c1-17(2)21-9-7-19(5)13-27(21)31-25-11-12-26(24(16-30)23(25)15-29)32-28-14-20(6)8-10-22(28)18(3)4/h11-12,17-28H,7-10,13-14H2,1-6H3/t19?,20?,21?,22?,23-,24-,25-,26+,27?,28?/m0/s1
InChIKeyXSFMHENAENJALY-ALNFAMBTSA-N
MW440.67 g/mol
LogP6.53
Rot. Bonds6

About (1R,2R,3R,6S)-3,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]cyclohex-4-ene-1,2-dicarbonitrile

(1R,2R,3R,6S)-3,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]cyclohex-4-ene-1,2-dicarbonitrile (PubChem CID 100959979) has the molecular formula C28H44N2O2 and a molecular weight of 440.67 g/mol. Its IUPAC name is (1R,2R,3R,6S)-3,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]cyclohex-4-ene-1,2-dicarbonitrile.

Molecular Properties

Compound Name(1R,2R,3R,6S)-3,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]cyclohex-4-ene-1,2-dicarbonitrile
PubChem CID100959979
Molecular FormulaC28H44N2O2
Molecular Weight440.67 g/mol
Exact Mass440.34
IUPAC Name(1R,2R,3R,6S)-3,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]cyclohex-4-ene-1,2-dicarbonitrile
SMILESCC1CCC(C(C)C)C(O[C@H]2C=C[C@@H](OC3CC(C)CCC3C(C)C)[C@@H](C#N)[C@@H]2C#N)C1
InChIInChI=1S/C28H44N2O2/c1-17(2)21-9-7-19(5)13-27(21)31-25-11-12-26(24(16-30)23(25)15-29)32-28-14-20(6)8-10-22(28)18(3)4/h11-12,17-28H,7-10,13-14H2,1-6H3/t19?,20?,21?,22?,23-,24-,25-,26+,27?,28?/m0/s1
InChIKeyXSFMHENAENJALY-ALNFAMBTSA-N
XLogP6.53
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(1S,2R,4R)-4-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-propan-2-ylcyclohexane
CID 142760387
(1R,2S,4S)-4-methyl-2-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxydisulfanyl]oxy-1-propan-2-ylcyclohexane
CID 70687940
(1S,2R,4R)-2-ethoxy-4-methyl-1-propan-2-ylcyclohexane
CID 11086237
cis-(1R,5S)-5-methyl-3-[(2R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-propan-2-ylcyclohexan-1-ol
CID 126621242
(1S,2R,4S)-4-methyl-1-propan-2-yl-2-propan-2-yloxycyclohexane
CID 176736545
(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile
CID 93286230
4-methyl-1-propan-2-yl-2-propoxycyclohexane
CID 54499043
(1S,2R,4R)-2-(chloromethoxy)-4-methyl-1-propan-2-ylcyclohexane
CID 2724987
4-methyl-1-propan-2-yl-2-prop-2-ynoxycyclohexane
CID 73079157
(2S)-2-[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 57325346
(2R)-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 12889153
(2R)-2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 12037499

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,6S)-3,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]cyclohex-4-ene-1,2-dicarbonitrile?
The IUPAC name of (1R,2R,3R,6S)-3,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]cyclohex-4-ene-1,2-dicarbonitrile (CID 100959979) is (1R,2R,3R,6S)-3,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]cyclohex-4-ene-1,2-dicarbonitrile.
What is the SMILES notation for (1R,2R,3R,6S)-3,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]cyclohex-4-ene-1,2-dicarbonitrile?
The canonical SMILES for (1R,2R,3R,6S)-3,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]cyclohex-4-ene-1,2-dicarbonitrile is CC1CCC(C(C)C)C(O[C@H]2C=C[C@@H](OC3CC(C)CCC3C(C)C)[C@@H](C#N)[C@@H]2C#N)C1.
What is the InChIKey of (1R,2R,3R,6S)-3,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]cyclohex-4-ene-1,2-dicarbonitrile?
The InChIKey is XSFMHENAENJALY-ALNFAMBTSA-N. The full InChI is InChI=1S/C28H44N2O2/c1-17(2)21-9-7-19(5)13-27(21)31-25-11-12-26(24(16-30)23(25)15-29)32-28-14-20(6)8-10-22(28)18(3)4/h11-12,17-28H,7-10,13-14H2,1-6H3/t19?,20?,21?,22?,23-,24-,25-,26+,27?,28?/m0/s1.
What are the key properties of (1R,2R,3R,6S)-3,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]cyclohex-4-ene-1,2-dicarbonitrile?
(1R,2R,3R,6S)-3,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]cyclohex-4-ene-1,2-dicarbonitrile has a molecular weight of 440.67 g/mol, XLogP of 6.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,6S)-3,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]cyclohex-4-ene-1,2-dicarbonitrile is sourced from PubChem (CID 100959979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).