(12-ethyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 2-methylprop-2-enoate

C23H32O2 — CID 58670484

IUPAC(12-ethyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC2CC1C1C3CC(C4C5CC(CC)C(C5)C34)C21
InChIInChI=1S/C23H32O2/c1-4-11-5-12-6-14(11)21-17-9-16(19(12)21)20-13-7-15(22(17)20)18(8-13)25-23(24)10(2)3/h11-22H,2,4-9H2,1,3H3
InChIKeyVRCLPXUPRTWBPW-UHFFFAOYSA-N
MW340.51 g/mol
LogP4.69
Rot. Bonds3

About (12-ethyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 2-methylprop-2-enoate

(12-ethyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 2-methylprop-2-enoate (PubChem CID 58670484) has the molecular formula C23H32O2 and a molecular weight of 340.51 g/mol. Its IUPAC name is (12-ethyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(12-ethyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 2-methylprop-2-enoate
PubChem CID58670484
Molecular FormulaC23H32O2
Molecular Weight340.51 g/mol
Exact Mass340.24
IUPAC Name(12-ethyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC2CC1C1C3CC(C4C5CC(CC)C(C5)C34)C21
InChIInChI=1S/C23H32O2/c1-4-11-5-12-6-14(11)21-17-9-16(19(12)21)20-13-7-15(22(17)20)18(8-13)25-23(24)10(2)3/h11-22H,2,4-9H2,1,3H3
InChIKeyVRCLPXUPRTWBPW-UHFFFAOYSA-N
XLogP4.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[9-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2-methylprop-2-enoate
CID 89424032
(10-methyl-12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 2-methylprop-2-enoate
CID 89025948
[9-(hydroxymethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methyl 2-methylprop-2-enoate
CID 89204886
(5-propyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 58963993
4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl acetate
CID 139797076
cyclopentyloxymethyl acetate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate
CID 143448458
[(4R)-5-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 155418776
[(1S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl] 2-methylprop-2-enoate
CID 102408492
3,5-diethyl-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxycarbonyl)cyclopentane-1-carboxylic acid
CID 54219643
[(6R)-3-amino-8-tricyclo[5.2.1.02,6]dec-4-enyl] 2-methylprop-2-enoate
CID 118204435
(4-acetyloxy-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate;(8-acetyloxy-3-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate
CID 160519304
[(1R)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylen-1-yl] 2-methylprop-2-enoate
CID 18448252

Frequently Asked Questions

What is the IUPAC name of (12-ethyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 2-methylprop-2-enoate?
The IUPAC name of (12-ethyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 2-methylprop-2-enoate (CID 58670484) is (12-ethyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 2-methylprop-2-enoate.
What is the SMILES notation for (12-ethyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 2-methylprop-2-enoate?
The canonical SMILES for (12-ethyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1CC2CC1C1C3CC(C4C5CC(CC)C(C5)C34)C21.
What is the InChIKey of (12-ethyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 2-methylprop-2-enoate?
The InChIKey is VRCLPXUPRTWBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O2/c1-4-11-5-12-6-14(11)21-17-9-16(19(12)21)20-13-7-15(22(17)20)18(8-13)25-23(24)10(2)3/h11-22H,2,4-9H2,1,3H3.
What are the key properties of (12-ethyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 2-methylprop-2-enoate?
(12-ethyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 2-methylprop-2-enoate has a molecular weight of 340.51 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (12-ethyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 2-methylprop-2-enoate is sourced from PubChem (CID 58670484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).