cis-(3R,6R)-3-methyl-2-[(E)-2-[4-(4-pentoxyphenyl)phenyl]ethenyl]-6-propan-2-ylcyclohexan-1-one

C29H38O2 — CID 101003085

IUPACcis-(3R,6R)-3-methyl-2-[(E)-2-[4-(4-pentoxyphenyl)phenyl]ethenyl]-6-propan-2-ylcyclohexan-1-one
SMILESCCCCCOc1ccc(-c2ccc(/C=C/C3C(=O)[C@@H](C(C)C)CC[C@H]3C)cc2)cc1
InChIInChI=1S/C29H38O2/c1-5-6-7-20-31-26-16-14-25(15-17-26)24-12-9-23(10-13-24)11-19-28-22(4)8-18-27(21(2)3)29(28)30/h9-17,19,21-22,27-28H,5-8,18,20H2,1-4H3/b19-11+/t22-,27-,28?/m1/s1
InChIKeyMGIPSINXVBGWLR-MVBZTQEESA-N
MW418.62 g/mol
LogP7.82
Rot. Bonds9

About cis-(3R,6R)-3-methyl-2-[(E)-2-[4-(4-pentoxyphenyl)phenyl]ethenyl]-6-propan-2-ylcyclohexan-1-one

cis-(3R,6R)-3-methyl-2-[(E)-2-[4-(4-pentoxyphenyl)phenyl]ethenyl]-6-propan-2-ylcyclohexan-1-one (PubChem CID 101003085) has the molecular formula C29H38O2 and a molecular weight of 418.62 g/mol. Its IUPAC name is cis-(3R,6R)-3-methyl-2-[(E)-2-[4-(4-pentoxyphenyl)phenyl]ethenyl]-6-propan-2-ylcyclohexan-1-one.

Molecular Properties

Compound Namecis-(3R,6R)-3-methyl-2-[(E)-2-[4-(4-pentoxyphenyl)phenyl]ethenyl]-6-propan-2-ylcyclohexan-1-one
PubChem CID101003085
Molecular FormulaC29H38O2
Molecular Weight418.62 g/mol
Exact Mass418.29
IUPAC Namecis-(3R,6R)-3-methyl-2-[(E)-2-[4-(4-pentoxyphenyl)phenyl]ethenyl]-6-propan-2-ylcyclohexan-1-one
SMILESCCCCCOc1ccc(-c2ccc(/C=C/C3C(=O)[C@@H](C(C)C)CC[C@H]3C)cc2)cc1
InChIInChI=1S/C29H38O2/c1-5-6-7-20-31-26-16-14-25(15-17-26)24-12-9-23(10-13-24)11-19-28-22(4)8-18-27(21(2)3)29(28)30/h9-17,19,21-22,27-28H,5-8,18,20H2,1-4H3/b19-11+/t22-,27-,28?/m1/s1
InChIKeyMGIPSINXVBGWLR-MVBZTQEESA-N
XLogP7.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-hexoxy-4-[(E)-2-[4-[(E)-2-[4-[4-[(E)-2-[4-[(E)-2-(4-hexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 101334756
(2E,5R)-2-[[4-[4-(4-hexoxyphenyl)phenyl]phenyl]methylidene]-5-methylcyclohexan-1-one
CID 102385092
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 163706306
5-methyl-2-[4-(4-nonoxyphenyl)phenyl]cyclohexan-1-one
CID 23041333
2,7-bis[(E)-2-(4-pentoxyphenyl)ethenyl]anthracene-9,10-dione
CID 122368079
tert-butyl (E)-3-[4-(4-pentoxyphenyl)phenyl]prop-2-enoate
CID 22925871
(E)-3-(4-nonoxyphenyl)prop-2-enal
CID 87527028
(E)-3-(4-octadecoxyphenyl)prop-2-enoyl chloride
CID 11059159
2-[4-(4-butoxyphenyl)phenyl]-5-methylcyclohexan-1-one
CID 23041574
(5R)-5-methyl-2-(4-octoxyphenyl)-4,5-dihydro-1H-imidazole
CID 124676704

Frequently Asked Questions

What is the IUPAC name of cis-(3R,6R)-3-methyl-2-[(E)-2-[4-(4-pentoxyphenyl)phenyl]ethenyl]-6-propan-2-ylcyclohexan-1-one?
The IUPAC name of cis-(3R,6R)-3-methyl-2-[(E)-2-[4-(4-pentoxyphenyl)phenyl]ethenyl]-6-propan-2-ylcyclohexan-1-one (CID 101003085) is cis-(3R,6R)-3-methyl-2-[(E)-2-[4-(4-pentoxyphenyl)phenyl]ethenyl]-6-propan-2-ylcyclohexan-1-one.
What is the SMILES notation for cis-(3R,6R)-3-methyl-2-[(E)-2-[4-(4-pentoxyphenyl)phenyl]ethenyl]-6-propan-2-ylcyclohexan-1-one?
The canonical SMILES for cis-(3R,6R)-3-methyl-2-[(E)-2-[4-(4-pentoxyphenyl)phenyl]ethenyl]-6-propan-2-ylcyclohexan-1-one is CCCCCOc1ccc(-c2ccc(/C=C/C3C(=O)[C@@H](C(C)C)CC[C@H]3C)cc2)cc1.
What is the InChIKey of cis-(3R,6R)-3-methyl-2-[(E)-2-[4-(4-pentoxyphenyl)phenyl]ethenyl]-6-propan-2-ylcyclohexan-1-one?
The InChIKey is MGIPSINXVBGWLR-MVBZTQEESA-N. The full InChI is InChI=1S/C29H38O2/c1-5-6-7-20-31-26-16-14-25(15-17-26)24-12-9-23(10-13-24)11-19-28-22(4)8-18-27(21(2)3)29(28)30/h9-17,19,21-22,27-28H,5-8,18,20H2,1-4H3/b19-11+/t22-,27-,28?/m1/s1.
What are the key properties of cis-(3R,6R)-3-methyl-2-[(E)-2-[4-(4-pentoxyphenyl)phenyl]ethenyl]-6-propan-2-ylcyclohexan-1-one?
cis-(3R,6R)-3-methyl-2-[(E)-2-[4-(4-pentoxyphenyl)phenyl]ethenyl]-6-propan-2-ylcyclohexan-1-one has a molecular weight of 418.62 g/mol, XLogP of 7.82, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3R,6R)-3-methyl-2-[(E)-2-[4-(4-pentoxyphenyl)phenyl]ethenyl]-6-propan-2-ylcyclohexan-1-one is sourced from PubChem (CID 101003085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).