[(E)-[1-(3,6-dimethylcyclohexa-1,5-dien-1-yl)-2,4-dimethyl-3-oxopentylidene]amino] formate

C16H23NO3 — CID 154969242

IUPAC[(E)-[1-(3,6-dimethylcyclohexa-1,5-dien-1-yl)-2,4-dimethyl-3-oxopentylidene]amino] formate
SMILESCC1=CCC(C)C=C1/C(=N/OC=O)C(C)C(=O)C(C)C
InChIInChI=1S/C16H23NO3/c1-10(2)16(19)13(5)15(17-20-9-18)14-8-11(3)6-7-12(14)4/h7-11,13H,6H2,1-5H3/b17-15+
InChIKeyWEQRHHSJTJEFNK-BMRADRMJSA-N
MW277.36 g/mol
LogP3.29
Rot. Bonds6

About [(E)-[1-(3,6-dimethylcyclohexa-1,5-dien-1-yl)-2,4-dimethyl-3-oxopentylidene]amino] formate

[(E)-[1-(3,6-dimethylcyclohexa-1,5-dien-1-yl)-2,4-dimethyl-3-oxopentylidene]amino] formate (PubChem CID 154969242) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is [(E)-[1-(3,6-dimethylcyclohexa-1,5-dien-1-yl)-2,4-dimethyl-3-oxopentylidene]amino] formate.

Molecular Properties

Compound Name[(E)-[1-(3,6-dimethylcyclohexa-1,5-dien-1-yl)-2,4-dimethyl-3-oxopentylidene]amino] formate
PubChem CID154969242
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name[(E)-[1-(3,6-dimethylcyclohexa-1,5-dien-1-yl)-2,4-dimethyl-3-oxopentylidene]amino] formate
SMILESCC1=CCC(C)C=C1/C(=N/OC=O)C(C)C(=O)C(C)C
InChIInChI=1S/C16H23NO3/c1-10(2)16(19)13(5)15(17-20-9-18)14-8-11(3)6-7-12(14)4/h7-11,13H,6H2,1-5H3/b17-15+
InChIKeyWEQRHHSJTJEFNK-BMRADRMJSA-N
XLogP3.29
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[1-(3,6-dimethylcyclohexa-1,5-dien-1-yl)-2,4-dimethyl-3-oxopentylidene]amino] formate?
The IUPAC name of [(E)-[1-(3,6-dimethylcyclohexa-1,5-dien-1-yl)-2,4-dimethyl-3-oxopentylidene]amino] formate (CID 154969242) is [(E)-[1-(3,6-dimethylcyclohexa-1,5-dien-1-yl)-2,4-dimethyl-3-oxopentylidene]amino] formate.
What is the SMILES notation for [(E)-[1-(3,6-dimethylcyclohexa-1,5-dien-1-yl)-2,4-dimethyl-3-oxopentylidene]amino] formate?
The canonical SMILES for [(E)-[1-(3,6-dimethylcyclohexa-1,5-dien-1-yl)-2,4-dimethyl-3-oxopentylidene]amino] formate is CC1=CCC(C)C=C1/C(=N/OC=O)C(C)C(=O)C(C)C.
What is the InChIKey of [(E)-[1-(3,6-dimethylcyclohexa-1,5-dien-1-yl)-2,4-dimethyl-3-oxopentylidene]amino] formate?
The InChIKey is WEQRHHSJTJEFNK-BMRADRMJSA-N. The full InChI is InChI=1S/C16H23NO3/c1-10(2)16(19)13(5)15(17-20-9-18)14-8-11(3)6-7-12(14)4/h7-11,13H,6H2,1-5H3/b17-15+.
What are the key properties of [(E)-[1-(3,6-dimethylcyclohexa-1,5-dien-1-yl)-2,4-dimethyl-3-oxopentylidene]amino] formate?
[(E)-[1-(3,6-dimethylcyclohexa-1,5-dien-1-yl)-2,4-dimethyl-3-oxopentylidene]amino] formate has a molecular weight of 277.36 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-(3,6-dimethylcyclohexa-1,5-dien-1-yl)-2,4-dimethyl-3-oxopentylidene]amino] formate is sourced from PubChem (CID 154969242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).