methyl 4-cyclooctyl-2-methylbut-2-enoate;methyl 2-(cyclooctylmethyl)prop-2-enoate

C27H46O4 — CID 175495445

IUPACmethyl 4-cyclooctyl-2-methylbut-2-enoate;methyl 2-(cyclooctylmethyl)prop-2-enoate
SMILESC=C(CC1CCCCCCC1)C(=O)OC.COC(=O)C(C)=CCC1CCCCCCC1
InChIInChI=1S/C14H24O2.C13H22O2/c1-12(14(15)16-2)10-11-13-8-6-4-3-5-7-9-13;1-11(13(14)15-2)10-12-8-6-4-3-5-7-9-12/h10,13H,3-9,11H2,1-2H3;12H,1,3-10H2,2H3
InChIKeyAPXNKMWGQNGXHZ-UHFFFAOYSA-N
MW434.66 g/mol
LogP7.32
Rot. Bonds6

About methyl 4-cyclooctyl-2-methylbut-2-enoate;methyl 2-(cyclooctylmethyl)prop-2-enoate

methyl 4-cyclooctyl-2-methylbut-2-enoate;methyl 2-(cyclooctylmethyl)prop-2-enoate (PubChem CID 175495445) has the molecular formula C27H46O4 and a molecular weight of 434.66 g/mol. Its IUPAC name is methyl 4-cyclooctyl-2-methylbut-2-enoate;methyl 2-(cyclooctylmethyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 4-cyclooctyl-2-methylbut-2-enoate;methyl 2-(cyclooctylmethyl)prop-2-enoate
PubChem CID175495445
Molecular FormulaC27H46O4
Molecular Weight434.66 g/mol
Exact Mass434.34
IUPAC Namemethyl 4-cyclooctyl-2-methylbut-2-enoate;methyl 2-(cyclooctylmethyl)prop-2-enoate
SMILESC=C(CC1CCCCCCC1)C(=O)OC.COC(=O)C(C)=CCC1CCCCCCC1
InChIInChI=1S/C14H24O2.C13H22O2/c1-12(14(15)16-2)10-11-13-8-6-4-3-5-7-9-13;1-11(13(14)15-2)10-12-8-6-4-3-5-7-9-12/h10,13H,3-9,11H2,1-2H3;12H,1,3-10H2,2H3
InChIKeyAPXNKMWGQNGXHZ-UHFFFAOYSA-N
XLogP7.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.66
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-cyclooctyl-2-methylbut-2-enoate;methyl 2-(cyclooctylmethyl)prop-2-enoate?
The IUPAC name of methyl 4-cyclooctyl-2-methylbut-2-enoate;methyl 2-(cyclooctylmethyl)prop-2-enoate (CID 175495445) is methyl 4-cyclooctyl-2-methylbut-2-enoate;methyl 2-(cyclooctylmethyl)prop-2-enoate.
What is the SMILES notation for methyl 4-cyclooctyl-2-methylbut-2-enoate;methyl 2-(cyclooctylmethyl)prop-2-enoate?
The canonical SMILES for methyl 4-cyclooctyl-2-methylbut-2-enoate;methyl 2-(cyclooctylmethyl)prop-2-enoate is C=C(CC1CCCCCCC1)C(=O)OC.COC(=O)C(C)=CCC1CCCCCCC1.
What is the InChIKey of methyl 4-cyclooctyl-2-methylbut-2-enoate;methyl 2-(cyclooctylmethyl)prop-2-enoate?
The InChIKey is APXNKMWGQNGXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2.C13H22O2/c1-12(14(15)16-2)10-11-13-8-6-4-3-5-7-9-13;1-11(13(14)15-2)10-12-8-6-4-3-5-7-9-12/h10,13H,3-9,11H2,1-2H3;12H,1,3-10H2,2H3.
What are the key properties of methyl 4-cyclooctyl-2-methylbut-2-enoate;methyl 2-(cyclooctylmethyl)prop-2-enoate?
methyl 4-cyclooctyl-2-methylbut-2-enoate;methyl 2-(cyclooctylmethyl)prop-2-enoate has a molecular weight of 434.66 g/mol, XLogP of 7.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyclooctyl-2-methylbut-2-enoate;methyl 2-(cyclooctylmethyl)prop-2-enoate is sourced from PubChem (CID 175495445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).