5-butoxy-3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-2-hydroxycyclohexa-2,5-diene-1,4-dione

C25H36O4 — CID 10001072

IUPAC5-butoxy-3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-2-hydroxycyclohexa-2,5-diene-1,4-dione
SMILESC=C1[C@H](C)CCC[C@]1(C)CC/C(C)=C/CC1=C(O)C(=O)C=C(OCCCC)C1=O
InChIInChI=1S/C25H36O4/c1-6-7-15-29-22-16-21(26)23(27)20(24(22)28)11-10-17(2)12-14-25(5)13-8-9-18(3)19(25)4/h10,16,18,27H,4,6-9,11-15H2,1-3,5H3/b17-10+/t18-,25-/m1/s1
InChIKeySNRIAYKUIORQGQ-FFGWGYDLSA-N
MW400.56 g/mol
LogP6.15
Rot. Bonds9

About 5-butoxy-3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-2-hydroxycyclohexa-2,5-diene-1,4-dione

5-butoxy-3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-2-hydroxycyclohexa-2,5-diene-1,4-dione (PubChem CID 10001072) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is 5-butoxy-3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-2-hydroxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name5-butoxy-3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-2-hydroxycyclohexa-2,5-diene-1,4-dione
PubChem CID10001072
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name5-butoxy-3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-2-hydroxycyclohexa-2,5-diene-1,4-dione
SMILESC=C1[C@H](C)CCC[C@]1(C)CC/C(C)=C/CC1=C(O)C(=O)C=C(OCCCC)C1=O
InChIInChI=1S/C25H36O4/c1-6-7-15-29-22-16-21(26)23(27)20(24(22)28)11-10-17(2)12-14-25(5)13-8-9-18(3)19(25)4/h10,16,18,27H,4,6-9,11-15H2,1-3,5H3/b17-10+/t18-,25-/m1/s1
InChIKeySNRIAYKUIORQGQ-FFGWGYDLSA-N
XLogP6.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-butoxy-3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-2-hydroxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 5-butoxy-3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-2-hydroxycyclohexa-2,5-diene-1,4-dione (CID 10001072) is 5-butoxy-3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-2-hydroxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 5-butoxy-3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-2-hydroxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 5-butoxy-3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-2-hydroxycyclohexa-2,5-diene-1,4-dione is C=C1[C@H](C)CCC[C@]1(C)CC/C(C)=C/CC1=C(O)C(=O)C=C(OCCCC)C1=O.
What is the InChIKey of 5-butoxy-3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-2-hydroxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is SNRIAYKUIORQGQ-FFGWGYDLSA-N. The full InChI is InChI=1S/C25H36O4/c1-6-7-15-29-22-16-21(26)23(27)20(24(22)28)11-10-17(2)12-14-25(5)13-8-9-18(3)19(25)4/h10,16,18,27H,4,6-9,11-15H2,1-3,5H3/b17-10+/t18-,25-/m1/s1.
What are the key properties of 5-butoxy-3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-2-hydroxycyclohexa-2,5-diene-1,4-dione?
5-butoxy-3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-2-hydroxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 400.56 g/mol, XLogP of 6.15, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-2-hydroxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10001072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).