4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-(hydroxymethyl)prop-2-enoate

C16H22O3 — CID 21360355

IUPAC4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OC1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C16H22O3/c1-8(7-17)16(18)19-13-6-11-5-12(13)15-10-3-2-9(4-10)14(11)15/h9-15,17H,1-7H2
InChIKeySYWOXGOWCSFXPN-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.15
Rot. Bonds3

About 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-(hydroxymethyl)prop-2-enoate

4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-(hydroxymethyl)prop-2-enoate (PubChem CID 21360355) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-(hydroxymethyl)prop-2-enoate
PubChem CID21360355
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OC1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C16H22O3/c1-8(7-17)16(18)19-13-6-11-5-12(13)15-10-3-2-9(4-10)14(11)15/h9-15,17H,1-7H2
InChIKeySYWOXGOWCSFXPN-UHFFFAOYSA-N
XLogP2.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-hydroxyacetate
CID 67964667
4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-difluoroacetate
CID 58225942
3,5-diethyl-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxycarbonyl)cyclopentane-1-carboxylic acid
CID 54219643
cyclopentyloxymethyl acetate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate
CID 143448458
methoxymethanol;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate
CID 158143407
2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethoxy]ethyl prop-2-enoate
CID 66595926
4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate
CID 58881595
(12-ethyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 2-methylprop-2-enoate
CID 58670484
propane;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl acetate
CID 143448489
ethoxymethyl 10-(2-hydroxyprop-2-enoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 143156816
[(4R)-10-buta-1,3-dien-2-yloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] prop-2-enoate
CID 148821501
ethane;methyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 90923052

Frequently Asked Questions

What is the IUPAC name of 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-(hydroxymethyl)prop-2-enoate (CID 21360355) is 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OC1CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is SYWOXGOWCSFXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-8(7-17)16(18)19-13-6-11-5-12(13)15-10-3-2-9(4-10)14(11)15/h9-15,17H,1-7H2.
What are the key properties of 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-(hydroxymethyl)prop-2-enoate?
4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 262.35 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 21360355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).