(2-methyl-2-tetracyclo[5.3.1.03,9.05,9]undecanyl) 4-anthracen-1-ylbutanoate

C30H32O2 — CID 88904856

IUPAC(2-methyl-2-tetracyclo[5.3.1.03,9.05,9]undecanyl) 4-anthracen-1-ylbutanoate
SMILESCC1(OC(=O)CCCc2cccc3cc4ccccc4cc23)C2CC3CC4CC1C4(C3)C2
InChIInChI=1S/C30H32O2/c1-29(25-13-19-12-24-16-27(29)30(24,17-19)18-25)32-28(31)11-5-9-20-8-4-10-23-14-21-6-2-3-7-22(21)15-26(20)23/h2-4,6-8,10,14-15,19,24-25,27H,5,9,11-13,16-18H2,1H3
InChIKeyUQBPQRYAHAVZHY-UHFFFAOYSA-N
MW424.58 g/mol
LogP7.07
Rot. Bonds5

About (2-methyl-2-tetracyclo[5.3.1.03,9.05,9]undecanyl) 4-anthracen-1-ylbutanoate

(2-methyl-2-tetracyclo[5.3.1.03,9.05,9]undecanyl) 4-anthracen-1-ylbutanoate (PubChem CID 88904856) has the molecular formula C30H32O2 and a molecular weight of 424.58 g/mol. Its IUPAC name is (2-methyl-2-tetracyclo[5.3.1.03,9.05,9]undecanyl) 4-anthracen-1-ylbutanoate.

Molecular Properties

Compound Name(2-methyl-2-tetracyclo[5.3.1.03,9.05,9]undecanyl) 4-anthracen-1-ylbutanoate
PubChem CID88904856
Molecular FormulaC30H32O2
Molecular Weight424.58 g/mol
Exact Mass424.24
IUPAC Name(2-methyl-2-tetracyclo[5.3.1.03,9.05,9]undecanyl) 4-anthracen-1-ylbutanoate
SMILESCC1(OC(=O)CCCc2cccc3cc4ccccc4cc23)C2CC3CC4CC1C4(C3)C2
InChIInChI=1S/C30H32O2/c1-29(25-13-19-12-24-16-27(29)30(24,17-19)18-25)32-28(31)11-5-9-20-8-4-10-23-14-21-6-2-3-7-22(21)15-26(20)23/h2-4,6-8,10,14-15,19,24-25,27H,5,9,11-13,16-18H2,1H3
InChIKeyUQBPQRYAHAVZHY-UHFFFAOYSA-N
XLogP7.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.58
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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CID 166441814
Methyl 4-[8-(4-methoxy-4-oxobutyl)-8,16-dimethyl-16-pentacyclo[8.5.3.03,13.05,11.07,18]octadeca-1,3,5,7(18),10,12,14-heptaenyl]butanoate
CID 23180143
4-Pyren-1-ylbutyl 3-cyclopentyl-3-methylbutanoate
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methyl 4-[(12R,39R,41S)-40-phenyl-40-nonadecacyclo[10.10.10.1018,28.521,24.03,25.06,26.07,29.010,30.014,37.017,38.023,46.027,43.031,33.032,36.034,44.035,39.039,41.041,45.042,47]heptatetraconta-3(25),6,10(30),14(37),17(38),18(42),21(47),23,26,28,31,33,35,43,45-pentadecaenyl]butanoate
CID 58003907
[(1S,2R,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl] 2-pyren-1-ylacetate
CID 59898963
(13S,17R)-3,3',3',13-tetramethylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,6'-oxane]-2'-one
CID 60084523
2-(3-Tetracyclo[5.3.1.03,9.05,9]undecanyl)propan-2-yl 4-(anthracen-2-ylmethyl)pent-4-enoate
CID 88904860
[(1R,2R,4S)-2-methyl-2-bicyclo[2.2.1]heptanyl] 2-pyren-1-ylacetate
CID 90909795
Methyl 4-(40-phenyl-40-nonadecacyclo[10.10.10.1018,28.521,24.03,25.06,26.07,29.010,30.014,37.017,38.023,46.027,43.031,33.032,36.034,44.035,39.039,41.041,45.042,47]heptatetraconta-3(25),6,10(30),14(37),17(38),18(42),21(47),23,26,28,31,33,35,43,45-pentadecaenyl)butanoate
CID 91201813
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1-Tetracyclo[5.2.1.03,8.05,8]decanyl 2-methyl-4-phenylbutanoate
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CID 123314369

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-tetracyclo[5.3.1.03,9.05,9]undecanyl) 4-anthracen-1-ylbutanoate?
The IUPAC name of (2-methyl-2-tetracyclo[5.3.1.03,9.05,9]undecanyl) 4-anthracen-1-ylbutanoate (CID 88904856) is (2-methyl-2-tetracyclo[5.3.1.03,9.05,9]undecanyl) 4-anthracen-1-ylbutanoate.
What is the SMILES notation for (2-methyl-2-tetracyclo[5.3.1.03,9.05,9]undecanyl) 4-anthracen-1-ylbutanoate?
The canonical SMILES for (2-methyl-2-tetracyclo[5.3.1.03,9.05,9]undecanyl) 4-anthracen-1-ylbutanoate is CC1(OC(=O)CCCc2cccc3cc4ccccc4cc23)C2CC3CC4CC1C4(C3)C2.
What is the InChIKey of (2-methyl-2-tetracyclo[5.3.1.03,9.05,9]undecanyl) 4-anthracen-1-ylbutanoate?
The InChIKey is UQBPQRYAHAVZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O2/c1-29(25-13-19-12-24-16-27(29)30(24,17-19)18-25)32-28(31)11-5-9-20-8-4-10-23-14-21-6-2-3-7-22(21)15-26(20)23/h2-4,6-8,10,14-15,19,24-25,27H,5,9,11-13,16-18H2,1H3.
What are the key properties of (2-methyl-2-tetracyclo[5.3.1.03,9.05,9]undecanyl) 4-anthracen-1-ylbutanoate?
(2-methyl-2-tetracyclo[5.3.1.03,9.05,9]undecanyl) 4-anthracen-1-ylbutanoate has a molecular weight of 424.58 g/mol, XLogP of 7.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-tetracyclo[5.3.1.03,9.05,9]undecanyl) 4-anthracen-1-ylbutanoate is sourced from PubChem (CID 88904856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).