[4-[2-[4-(cyclohexa-2,4-diene-1-carbonyloxy)cyclohexa-2,4-dien-1-yl]propan-2-yl]cyclohexa-2,4-dien-1-yl] cyclohexa-1,5-diene-1-carboxylate

C29H32O4 — CID 89474217

IUPAC[4-[2-[4-(cyclohexa-2,4-diene-1-carbonyloxy)cyclohexa-2,4-dien-1-yl]propan-2-yl]cyclohexa-2,4-dien-1-yl] cyclohexa-1,5-diene-1-carboxylate
SMILESCC(C)(C1=CCC(OC(=O)C2=CCCC=C2)C=C1)C1C=CC(OC(=O)C2C=CC=CC2)=CC1
InChIInChI=1S/C29H32O4/c1-29(2,23-13-17-25(18-14-23)32-27(30)21-9-5-3-6-10-21)24-15-19-26(20-16-24)33-28(31)22-11-7-4-8-12-22/h3,5-7,9,11-13,15-19,21,23,26H,4,8,10,14,20H2,1-2H3
InChIKeyNJHAPDNTPDMJRB-UHFFFAOYSA-N
MW444.57 g/mol
LogP6.22
Rot. Bonds6

About [4-[2-[4-(cyclohexa-2,4-diene-1-carbonyloxy)cyclohexa-2,4-dien-1-yl]propan-2-yl]cyclohexa-2,4-dien-1-yl] cyclohexa-1,5-diene-1-carboxylate

[4-[2-[4-(cyclohexa-2,4-diene-1-carbonyloxy)cyclohexa-2,4-dien-1-yl]propan-2-yl]cyclohexa-2,4-dien-1-yl] cyclohexa-1,5-diene-1-carboxylate (PubChem CID 89474217) has the molecular formula C29H32O4 and a molecular weight of 444.57 g/mol. Its IUPAC name is [4-[2-[4-(cyclohexa-2,4-diene-1-carbonyloxy)cyclohexa-2,4-dien-1-yl]propan-2-yl]cyclohexa-2,4-dien-1-yl] cyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Name[4-[2-[4-(cyclohexa-2,4-diene-1-carbonyloxy)cyclohexa-2,4-dien-1-yl]propan-2-yl]cyclohexa-2,4-dien-1-yl] cyclohexa-1,5-diene-1-carboxylate
PubChem CID89474217
Molecular FormulaC29H32O4
Molecular Weight444.57 g/mol
Exact Mass444.23
IUPAC Name[4-[2-[4-(cyclohexa-2,4-diene-1-carbonyloxy)cyclohexa-2,4-dien-1-yl]propan-2-yl]cyclohexa-2,4-dien-1-yl] cyclohexa-1,5-diene-1-carboxylate
SMILESCC(C)(C1=CCC(OC(=O)C2=CCCC=C2)C=C1)C1C=CC(OC(=O)C2C=CC=CC2)=CC1
InChIInChI=1S/C29H32O4/c1-29(2,23-13-17-25(18-14-23)32-27(30)21-9-5-3-6-10-21)24-15-19-26(20-16-24)33-28(31)22-11-7-4-8-12-22/h3,5-7,9,11-13,15-19,21,23,26H,4,8,10,14,20H2,1-2H3
InChIKeyNJHAPDNTPDMJRB-UHFFFAOYSA-N
XLogP6.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.57
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[2-[4-(cyclohexa-2,4-diene-1-carbonyloxy)cyclohexa-2,4-dien-1-yl]propan-2-yl]cyclohexa-2,4-dien-1-yl] cyclohexa-1,5-diene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(cyclohexa-2,4-diene-1-carbonyloxy)cyclohexa-2,4-dien-1-yl]propan-2-yl]cyclohexa-2,4-dien-1-yl] cyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of [4-[2-[4-(cyclohexa-2,4-diene-1-carbonyloxy)cyclohexa-2,4-dien-1-yl]propan-2-yl]cyclohexa-2,4-dien-1-yl] cyclohexa-1,5-diene-1-carboxylate (CID 89474217) is [4-[2-[4-(cyclohexa-2,4-diene-1-carbonyloxy)cyclohexa-2,4-dien-1-yl]propan-2-yl]cyclohexa-2,4-dien-1-yl] cyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for [4-[2-[4-(cyclohexa-2,4-diene-1-carbonyloxy)cyclohexa-2,4-dien-1-yl]propan-2-yl]cyclohexa-2,4-dien-1-yl] cyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for [4-[2-[4-(cyclohexa-2,4-diene-1-carbonyloxy)cyclohexa-2,4-dien-1-yl]propan-2-yl]cyclohexa-2,4-dien-1-yl] cyclohexa-1,5-diene-1-carboxylate is CC(C)(C1=CCC(OC(=O)C2=CCCC=C2)C=C1)C1C=CC(OC(=O)C2C=CC=CC2)=CC1.
What is the InChIKey of [4-[2-[4-(cyclohexa-2,4-diene-1-carbonyloxy)cyclohexa-2,4-dien-1-yl]propan-2-yl]cyclohexa-2,4-dien-1-yl] cyclohexa-1,5-diene-1-carboxylate?
The InChIKey is NJHAPDNTPDMJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O4/c1-29(2,23-13-17-25(18-14-23)32-27(30)21-9-5-3-6-10-21)24-15-19-26(20-16-24)33-28(31)22-11-7-4-8-12-22/h3,5-7,9,11-13,15-19,21,23,26H,4,8,10,14,20H2,1-2H3.
What are the key properties of [4-[2-[4-(cyclohexa-2,4-diene-1-carbonyloxy)cyclohexa-2,4-dien-1-yl]propan-2-yl]cyclohexa-2,4-dien-1-yl] cyclohexa-1,5-diene-1-carboxylate?
[4-[2-[4-(cyclohexa-2,4-diene-1-carbonyloxy)cyclohexa-2,4-dien-1-yl]propan-2-yl]cyclohexa-2,4-dien-1-yl] cyclohexa-1,5-diene-1-carboxylate has a molecular weight of 444.57 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(cyclohexa-2,4-diene-1-carbonyloxy)cyclohexa-2,4-dien-1-yl]propan-2-yl]cyclohexa-2,4-dien-1-yl] cyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 89474217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).