(4-butan-2-ylcyclohexa-1,3-dien-1-yl) adamantane-1-carboxylate

C21H30O2 — CID 90268270

IUPAC(4-butan-2-ylcyclohexa-1,3-dien-1-yl) adamantane-1-carboxylate
SMILESCCC(C)C1=CC=C(OC(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C21H30O2/c1-3-14(2)18-4-6-19(7-5-18)23-20(22)21-11-15-8-16(12-21)10-17(9-15)13-21/h4,6,14-17H,3,5,7-13H2,1-2H3
InChIKeyTVYTVOUDVPTCDY-UHFFFAOYSA-N
MW314.47 g/mol
LogP5.40
Rot. Bonds4

About (4-butan-2-ylcyclohexa-1,3-dien-1-yl) adamantane-1-carboxylate

(4-butan-2-ylcyclohexa-1,3-dien-1-yl) adamantane-1-carboxylate (PubChem CID 90268270) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is (4-butan-2-ylcyclohexa-1,3-dien-1-yl) adamantane-1-carboxylate.

Molecular Properties

Compound Name(4-butan-2-ylcyclohexa-1,3-dien-1-yl) adamantane-1-carboxylate
PubChem CID90268270
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name(4-butan-2-ylcyclohexa-1,3-dien-1-yl) adamantane-1-carboxylate
SMILESCCC(C)C1=CC=C(OC(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C21H30O2/c1-3-14(2)18-4-6-19(7-5-18)23-20(22)21-11-15-8-16(12-21)10-17(9-15)13-21/h4,6,14-17H,3,5,7-13H2,1-2H3
InChIKeyTVYTVOUDVPTCDY-UHFFFAOYSA-N
XLogP5.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-butan-2-ylcyclohexa-1,3-dien-1-yl) adamantane-1-carboxylate?
The IUPAC name of (4-butan-2-ylcyclohexa-1,3-dien-1-yl) adamantane-1-carboxylate (CID 90268270) is (4-butan-2-ylcyclohexa-1,3-dien-1-yl) adamantane-1-carboxylate.
What is the SMILES notation for (4-butan-2-ylcyclohexa-1,3-dien-1-yl) adamantane-1-carboxylate?
The canonical SMILES for (4-butan-2-ylcyclohexa-1,3-dien-1-yl) adamantane-1-carboxylate is CCC(C)C1=CC=C(OC(=O)C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of (4-butan-2-ylcyclohexa-1,3-dien-1-yl) adamantane-1-carboxylate?
The InChIKey is TVYTVOUDVPTCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O2/c1-3-14(2)18-4-6-19(7-5-18)23-20(22)21-11-15-8-16(12-21)10-17(9-15)13-21/h4,6,14-17H,3,5,7-13H2,1-2H3.
What are the key properties of (4-butan-2-ylcyclohexa-1,3-dien-1-yl) adamantane-1-carboxylate?
(4-butan-2-ylcyclohexa-1,3-dien-1-yl) adamantane-1-carboxylate has a molecular weight of 314.47 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butan-2-ylcyclohexa-1,3-dien-1-yl) adamantane-1-carboxylate is sourced from PubChem (CID 90268270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).