[2-(2-ethyl-2-adamantyl)-9H-fluoren-1-yl] prop-2-enoate

C28H30O2 — CID 151823536

IUPAC[2-(2-ethyl-2-adamantyl)-9H-fluoren-1-yl] prop-2-enoate
SMILESC=CC(=O)Oc1c(C2(CC)C3CC4CC(C3)CC2C4)ccc2c1Cc1ccccc1-2
InChIInChI=1S/C28H30O2/c1-3-26(29)30-27-24-16-19-7-5-6-8-22(19)23(24)9-10-25(27)28(4-2)20-12-17-11-18(14-20)15-21(28)13-17/h3,5-10,17-18,20-21H,1,4,11-16H2,2H3
InChIKeySDCVHUBQHXEBIR-UHFFFAOYSA-N
MW398.55 g/mol
LogP6.45
Rot. Bonds4

About [2-(2-ethyl-2-adamantyl)-9H-fluoren-1-yl] prop-2-enoate

[2-(2-ethyl-2-adamantyl)-9H-fluoren-1-yl] prop-2-enoate (PubChem CID 151823536) has the molecular formula C28H30O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is [2-(2-ethyl-2-adamantyl)-9H-fluoren-1-yl] prop-2-enoate.

Molecular Properties

Compound Name[2-(2-ethyl-2-adamantyl)-9H-fluoren-1-yl] prop-2-enoate
PubChem CID151823536
Molecular FormulaC28H30O2
Molecular Weight398.55 g/mol
Exact Mass398.22
IUPAC Name[2-(2-ethyl-2-adamantyl)-9H-fluoren-1-yl] prop-2-enoate
SMILESC=CC(=O)Oc1c(C2(CC)C3CC4CC(C3)CC2C4)ccc2c1Cc1ccccc1-2
InChIInChI=1S/C28H30O2/c1-3-26(29)30-27-24-16-19-7-5-6-8-22(19)23(24)9-10-25(27)28(4-2)20-12-17-11-18(14-20)15-21(28)13-17/h3,5-10,17-18,20-21H,1,4,11-16H2,2H3
InChIKeySDCVHUBQHXEBIR-UHFFFAOYSA-N
XLogP6.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-hydroxy-1-adamantyl)-9H-fluoren-1-yl] prop-2-enoate
CID 150287468
(1-prop-2-enoyloxy-9H-fluoren-2-yl) prop-2-enoate
CID 135397828
[2-[2-(dimethylamino)ethyl]-9H-fluoren-1-yl] prop-2-enoate
CID 151882204
[1-(2-methoxyphenyl)-9H-fluoren-2-yl] prop-2-enoate
CID 174954088
1-ethyl-9H-fluorene;prop-2-enoic acid
CID 175512160
1-ethoxy-9H-fluoren-2-ol
CID 174692103
1-ethenyl-2-ethyl-9H-fluorene
CID 158586423
[4-[9-(4-prop-2-enoyloxyphenyl)-10H-anthracen-9-yl]phenyl] prop-2-enoate
CID 140948284
1-(2-naphthalen-2-yl-2-adamantyl)-9H-fluorene
CID 163601006
2-(1-ethyl-9H-fluoren-2-yl)acetic acid
CID 158650084
1,2-diethyl-9H-fluorene
CID 23440471
phenyl prop-2-enoate;triphenylene
CID 159225619

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethyl-2-adamantyl)-9H-fluoren-1-yl] prop-2-enoate?
The IUPAC name of [2-(2-ethyl-2-adamantyl)-9H-fluoren-1-yl] prop-2-enoate (CID 151823536) is [2-(2-ethyl-2-adamantyl)-9H-fluoren-1-yl] prop-2-enoate.
What is the SMILES notation for [2-(2-ethyl-2-adamantyl)-9H-fluoren-1-yl] prop-2-enoate?
The canonical SMILES for [2-(2-ethyl-2-adamantyl)-9H-fluoren-1-yl] prop-2-enoate is C=CC(=O)Oc1c(C2(CC)C3CC4CC(C3)CC2C4)ccc2c1Cc1ccccc1-2.
What is the InChIKey of [2-(2-ethyl-2-adamantyl)-9H-fluoren-1-yl] prop-2-enoate?
The InChIKey is SDCVHUBQHXEBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O2/c1-3-26(29)30-27-24-16-19-7-5-6-8-22(19)23(24)9-10-25(27)28(4-2)20-12-17-11-18(14-20)15-21(28)13-17/h3,5-10,17-18,20-21H,1,4,11-16H2,2H3.
What are the key properties of [2-(2-ethyl-2-adamantyl)-9H-fluoren-1-yl] prop-2-enoate?
[2-(2-ethyl-2-adamantyl)-9H-fluoren-1-yl] prop-2-enoate has a molecular weight of 398.55 g/mol, XLogP of 6.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethyl-2-adamantyl)-9H-fluoren-1-yl] prop-2-enoate is sourced from PubChem (CID 151823536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).