pentyl 2-(but-3-enoxycarbonylamino)-2-cyclohexylacetate

C18H31NO4 — CID 91734175

IUPACpentyl 2-(but-3-enoxycarbonylamino)-2-cyclohexylacetate
SMILESC=CCCOC(=O)NC(C(=O)OCCCCC)C1CCCCC1
InChIInChI=1S/C18H31NO4/c1-3-5-10-14-22-17(20)16(15-11-8-7-9-12-15)19-18(21)23-13-6-4-2/h4,15-16H,2-3,5-14H2,1H3,(H,19,21)
InChIKeyHYVXPBQSMBFXMV-UHFFFAOYSA-N
MW325.45 g/mol
LogP3.97
Rot. Bonds10

About pentyl 2-(but-3-enoxycarbonylamino)-2-cyclohexylacetate

pentyl 2-(but-3-enoxycarbonylamino)-2-cyclohexylacetate (PubChem CID 91734175) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is pentyl 2-(but-3-enoxycarbonylamino)-2-cyclohexylacetate.

Molecular Properties

Compound Namepentyl 2-(but-3-enoxycarbonylamino)-2-cyclohexylacetate
PubChem CID91734175
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Namepentyl 2-(but-3-enoxycarbonylamino)-2-cyclohexylacetate
SMILESC=CCCOC(=O)NC(C(=O)OCCCCC)C1CCCCC1
InChIInChI=1S/C18H31NO4/c1-3-5-10-14-22-17(20)16(15-11-8-7-9-12-15)19-18(21)23-13-6-4-2/h4,15-16H,2-3,5-14H2,1H3,(H,19,21)
InChIKeyHYVXPBQSMBFXMV-UHFFFAOYSA-N
XLogP3.97
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

heptyl 2-(but-3-enoxycarbonylamino)-2-cyclohexylacetate
CID 91734178
dodecyl 2-cyclohexyl-2-(propoxycarbonylamino)acetate
CID 91732540
decyl 2-(3-chloropropoxycarbonylamino)-2-cyclohexylacetate
CID 91736837
butyl 2-(3-chloropropoxycarbonylamino)-2-cyclohexylacetate
CID 91736802
2-cyclohexyl-2-(hex-5-enoxycarbonylamino)acetic acid
CID 66781911
hexadecyl 2-(but-3-ynoxycarbonylamino)-2-cyclohexylacetate
CID 91734026
2-cyclohexyl-2-(hept-6-enoxycarbonylamino)acetic acid
CID 66782617
octadecyl N-cyclohexylcarbamate
CID 70449091
octyl N-cyclohexylcarbamate
CID 141434119
(2R)-2-(butoxycarbonylamino)-2-cyclopropylacetate
CID 86307477
but-3-enyl pentadecyl carbonate
CID 91692457
dodecyl 2-(prop-2-enoxycarbonylamino)octanoate
CID 91732520

Frequently Asked Questions

What is the IUPAC name of pentyl 2-(but-3-enoxycarbonylamino)-2-cyclohexylacetate?
The IUPAC name of pentyl 2-(but-3-enoxycarbonylamino)-2-cyclohexylacetate (CID 91734175) is pentyl 2-(but-3-enoxycarbonylamino)-2-cyclohexylacetate.
What is the SMILES notation for pentyl 2-(but-3-enoxycarbonylamino)-2-cyclohexylacetate?
The canonical SMILES for pentyl 2-(but-3-enoxycarbonylamino)-2-cyclohexylacetate is C=CCCOC(=O)NC(C(=O)OCCCCC)C1CCCCC1.
What is the InChIKey of pentyl 2-(but-3-enoxycarbonylamino)-2-cyclohexylacetate?
The InChIKey is HYVXPBQSMBFXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO4/c1-3-5-10-14-22-17(20)16(15-11-8-7-9-12-15)19-18(21)23-13-6-4-2/h4,15-16H,2-3,5-14H2,1H3,(H,19,21).
What are the key properties of pentyl 2-(but-3-enoxycarbonylamino)-2-cyclohexylacetate?
pentyl 2-(but-3-enoxycarbonylamino)-2-cyclohexylacetate has a molecular weight of 325.45 g/mol, XLogP of 3.97, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-(but-3-enoxycarbonylamino)-2-cyclohexylacetate is sourced from PubChem (CID 91734175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).