acetic acid;methyl 2-(1-adamantyl)-5-ethoxypent-2-enoate

C20H32O5 — CID 174897322

IUPACacetic acid;methyl 2-(1-adamantyl)-5-ethoxypent-2-enoate
SMILESCC(=O)O.CCOCCC=C(C(=O)OC)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H28O3.C2H4O2/c1-3-21-6-4-5-16(17(19)20-2)18-10-13-7-14(11-18)9-15(8-13)12-18;1-2(3)4/h5,13-15H,3-4,6-12H2,1-2H3;1H3,(H,3,4)
InChIKeyXSMSFXLQOCMSSV-UHFFFAOYSA-N
MW352.47 g/mol
LogP3.82
Rot. Bonds6

About acetic acid;methyl 2-(1-adamantyl)-5-ethoxypent-2-enoate

acetic acid;methyl 2-(1-adamantyl)-5-ethoxypent-2-enoate (PubChem CID 174897322) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is acetic acid;methyl 2-(1-adamantyl)-5-ethoxypent-2-enoate.

Molecular Properties

Compound Nameacetic acid;methyl 2-(1-adamantyl)-5-ethoxypent-2-enoate
PubChem CID174897322
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Nameacetic acid;methyl 2-(1-adamantyl)-5-ethoxypent-2-enoate
SMILESCC(=O)O.CCOCCC=C(C(=O)OC)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H28O3.C2H4O2/c1-3-21-6-4-5-16(17(19)20-2)18-10-13-7-14(11-18)9-15(8-13)12-18;1-2(3)4/h5,13-15H,3-4,6-12H2,1-2H3;1H3,(H,3,4)
InChIKeyXSMSFXLQOCMSSV-UHFFFAOYSA-N
XLogP3.82
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

acetic acid;methyl 2-(3-ethoxypropylidene)-3,5-dioxohexanoate
CID 174585165
carbonic acid;1-(2-ethoxyethyl)adamantane
CID 70179289
acetic acid;adamantane-1-carboxylic acid
CID 67530595
acetic acid;ethenyl 5-ethoxy-2-methylpent-2-enoate
CID 174587299
methyl (E)-3-(1-adamantyl)-2-methylprop-2-enoate
CID 57482899
ethyl (Z)-3-(1-adamantyl)-3-hydroxyprop-2-enoate
CID 54732525
(E)-6-ethoxy-2-methylhex-2-enoic acid
CID 87120210
methyl 2-(adamantane-1-carbonylamino)prop-2-enoate
CID 101073434
2-(1-adamantyl)-3-hydroxyprop-2-enoic acid
CID 67249998
N-(2-methoxyethoxy)adamantane-1-carboxamide
CID 110642715
1-adamantyl 7-methoxy-2-methylhept-2-enoate
CID 67174955
5-ethoxy-2-methylpent-2-enoic acid;ethyl 2-methylprop-2-enoate
CID 159729985

Frequently Asked Questions

What is the IUPAC name of acetic acid;methyl 2-(1-adamantyl)-5-ethoxypent-2-enoate?
The IUPAC name of acetic acid;methyl 2-(1-adamantyl)-5-ethoxypent-2-enoate (CID 174897322) is acetic acid;methyl 2-(1-adamantyl)-5-ethoxypent-2-enoate.
What is the SMILES notation for acetic acid;methyl 2-(1-adamantyl)-5-ethoxypent-2-enoate?
The canonical SMILES for acetic acid;methyl 2-(1-adamantyl)-5-ethoxypent-2-enoate is CC(=O)O.CCOCCC=C(C(=O)OC)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of acetic acid;methyl 2-(1-adamantyl)-5-ethoxypent-2-enoate?
The InChIKey is XSMSFXLQOCMSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3.C2H4O2/c1-3-21-6-4-5-16(17(19)20-2)18-10-13-7-14(11-18)9-15(8-13)12-18;1-2(3)4/h5,13-15H,3-4,6-12H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;methyl 2-(1-adamantyl)-5-ethoxypent-2-enoate?
acetic acid;methyl 2-(1-adamantyl)-5-ethoxypent-2-enoate has a molecular weight of 352.47 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;methyl 2-(1-adamantyl)-5-ethoxypent-2-enoate is sourced from PubChem (CID 174897322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).