[4-[2,3-dimethyl-3-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)butan-2-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate

C25H32O4 — CID 155219878

IUPAC[4-[2,3-dimethyl-3-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)butan-2-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate
SMILESC=CC(=O)OC1=CC=C(C(C)(C)C(C)(C)C2=CC=C(OC(=O)C(=C)C)CC2)CC1
InChIInChI=1S/C25H32O4/c1-8-22(26)28-20-13-9-18(10-14-20)24(4,5)25(6,7)19-11-15-21(16-12-19)29-23(27)17(2)3/h8-9,11,13,15H,1-2,10,12,14,16H2,3-7H3
InChIKeyUNMFVVDEXVYLRA-UHFFFAOYSA-N
MW396.53 g/mol
LogP6.10
Rot. Bonds7

About [4-[2,3-dimethyl-3-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)butan-2-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate

[4-[2,3-dimethyl-3-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)butan-2-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate (PubChem CID 155219878) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is [4-[2,3-dimethyl-3-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)butan-2-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[2,3-dimethyl-3-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)butan-2-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate
PubChem CID155219878
Molecular FormulaC25H32O4
Molecular Weight396.53 g/mol
Exact Mass396.23
IUPAC Name[4-[2,3-dimethyl-3-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)butan-2-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate
SMILESC=CC(=O)OC1=CC=C(C(C)(C)C(C)(C)C2=CC=C(OC(=O)C(=C)C)CC2)CC1
InChIInChI=1S/C25H32O4/c1-8-22(26)28-20-13-9-18(10-14-20)24(4,5)25(6,7)19-11-15-21(16-12-19)29-23(27)17(2)3/h8-9,11,13,15H,1-2,10,12,14,16H2,3-7H3
InChIKeyUNMFVVDEXVYLRA-UHFFFAOYSA-N
XLogP6.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2,3-dimethyl-3-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)butan-2-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate?
The IUPAC name of [4-[2,3-dimethyl-3-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)butan-2-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate (CID 155219878) is [4-[2,3-dimethyl-3-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)butan-2-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[2,3-dimethyl-3-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)butan-2-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[2,3-dimethyl-3-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)butan-2-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate is C=CC(=O)OC1=CC=C(C(C)(C)C(C)(C)C2=CC=C(OC(=O)C(=C)C)CC2)CC1.
What is the InChIKey of [4-[2,3-dimethyl-3-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)butan-2-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate?
The InChIKey is UNMFVVDEXVYLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O4/c1-8-22(26)28-20-13-9-18(10-14-20)24(4,5)25(6,7)19-11-15-21(16-12-19)29-23(27)17(2)3/h8-9,11,13,15H,1-2,10,12,14,16H2,3-7H3.
What are the key properties of [4-[2,3-dimethyl-3-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)butan-2-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate?
[4-[2,3-dimethyl-3-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)butan-2-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate has a molecular weight of 396.53 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,3-dimethyl-3-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)butan-2-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 155219878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).