butyl 3-hydroxy-5-prop-2-enoyloxyadamantane-1-carboxylate

C18H26O5 — CID 22986505

IUPACbutyl 3-hydroxy-5-prop-2-enoyloxyadamantane-1-carboxylate
SMILESC=CC(=O)OC12CC3CC(O)(C1)CC(C(=O)OCCCC)(C3)C2
InChIInChI=1S/C18H26O5/c1-3-5-6-22-15(20)16-7-13-8-17(21,10-16)12-18(9-13,11-16)23-14(19)4-2/h4,13,21H,2-3,5-12H2,1H3
InChIKeyBIFWEJOVCMAJSI-UHFFFAOYSA-N
MW322.40 g/mol
LogP2.51
Rot. Bonds6

About butyl 3-hydroxy-5-prop-2-enoyloxyadamantane-1-carboxylate

butyl 3-hydroxy-5-prop-2-enoyloxyadamantane-1-carboxylate (PubChem CID 22986505) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is butyl 3-hydroxy-5-prop-2-enoyloxyadamantane-1-carboxylate.

Molecular Properties

Compound Namebutyl 3-hydroxy-5-prop-2-enoyloxyadamantane-1-carboxylate
PubChem CID22986505
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Namebutyl 3-hydroxy-5-prop-2-enoyloxyadamantane-1-carboxylate
SMILESC=CC(=O)OC12CC3CC(O)(C1)CC(C(=O)OCCCC)(C3)C2
InChIInChI=1S/C18H26O5/c1-3-5-6-22-15(20)16-7-13-8-17(21,10-16)12-18(9-13,11-16)23-14(19)4-2/h4,13,21H,2-3,5-12H2,1H3
InChIKeyBIFWEJOVCMAJSI-UHFFFAOYSA-N
XLogP2.51
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3,5-bis(2-hydroxyethoxy)-1-adamantyl] prop-2-enoate
CID 70171220
tert-butyl 3-(2-aminoacetyl)oxy-5-hydroxyadamantane-1-carboxylate
CID 118879369
2,2-difluoropropyl 3-hydroxy-5-methoxyadamantane-1-carboxylate
CID 58341536
butyl 3-(3-butoxycarbonyl-1-adamantyl)adamantane-1-carboxylate
CID 139894352
(3-buta-1,3-dien-2-yloxy-5-prop-2-enoyloxy-1-adamantyl) prop-2-enoate
CID 88927997
[3,5-bis[2-(oxiran-2-yl)ethoxy]-1-adamantyl] prop-2-enoate
CID 141216737
tridecyl adamantane-1-carboxylate
CID 585445
(5-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl) prop-2-enoate
CID 154537210
[3-hydroxy-5-(2-hydroxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate
CID 58031130
(2-hydroxy-3-prop-2-enoyloxybutyl) 3-hydroxyadamantane-1-carboxylate
CID 174778002
(3,5-dihydroxy-1-adamantyl)methyl prop-2-enoate
CID 141258730
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 18336296

Frequently Asked Questions

What is the IUPAC name of butyl 3-hydroxy-5-prop-2-enoyloxyadamantane-1-carboxylate?
The IUPAC name of butyl 3-hydroxy-5-prop-2-enoyloxyadamantane-1-carboxylate (CID 22986505) is butyl 3-hydroxy-5-prop-2-enoyloxyadamantane-1-carboxylate.
What is the SMILES notation for butyl 3-hydroxy-5-prop-2-enoyloxyadamantane-1-carboxylate?
The canonical SMILES for butyl 3-hydroxy-5-prop-2-enoyloxyadamantane-1-carboxylate is C=CC(=O)OC12CC3CC(O)(C1)CC(C(=O)OCCCC)(C3)C2.
What is the InChIKey of butyl 3-hydroxy-5-prop-2-enoyloxyadamantane-1-carboxylate?
The InChIKey is BIFWEJOVCMAJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5/c1-3-5-6-22-15(20)16-7-13-8-17(21,10-16)12-18(9-13,11-16)23-14(19)4-2/h4,13,21H,2-3,5-12H2,1H3.
What are the key properties of butyl 3-hydroxy-5-prop-2-enoyloxyadamantane-1-carboxylate?
butyl 3-hydroxy-5-prop-2-enoyloxyadamantane-1-carboxylate has a molecular weight of 322.40 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-hydroxy-5-prop-2-enoyloxyadamantane-1-carboxylate is sourced from PubChem (CID 22986505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).