methyl 5-[[(3Z,5E)-dodeca-3,5-dienyl]carbamoyloxy]pentanoate

C19H33NO4 — CID 142063474

IUPACmethyl 5-[[(3Z,5E)-dodeca-3,5-dienyl]carbamoyloxy]pentanoate
SMILESCCCCCC/C=C/C=C\CCNC(=O)OCCCCC(=O)OC
InChIInChI=1S/C19H33NO4/c1-3-4-5-6-7-8-9-10-11-13-16-20-19(22)24-17-14-12-15-18(21)23-2/h8-11H,3-7,12-17H2,1-2H3,(H,20,22)/b9-8+,11-10-
InChIKeyXUVDPRRHOXKUPG-OCBXPSTGSA-N
MW339.48 g/mol
LogP4.53
Rot. Bonds14

About methyl 5-[[(3Z,5E)-dodeca-3,5-dienyl]carbamoyloxy]pentanoate

methyl 5-[[(3Z,5E)-dodeca-3,5-dienyl]carbamoyloxy]pentanoate (PubChem CID 142063474) has the molecular formula C19H33NO4 and a molecular weight of 339.48 g/mol. Its IUPAC name is methyl 5-[[(3Z,5E)-dodeca-3,5-dienyl]carbamoyloxy]pentanoate.

Molecular Properties

Compound Namemethyl 5-[[(3Z,5E)-dodeca-3,5-dienyl]carbamoyloxy]pentanoate
PubChem CID142063474
Molecular FormulaC19H33NO4
Molecular Weight339.48 g/mol
Exact Mass339.24
IUPAC Namemethyl 5-[[(3Z,5E)-dodeca-3,5-dienyl]carbamoyloxy]pentanoate
SMILESCCCCCC/C=C/C=C\CCNC(=O)OCCCCC(=O)OC
InChIInChI=1S/C19H33NO4/c1-3-4-5-6-7-8-9-10-11-13-16-20-19(22)24-17-14-12-15-18(21)23-2/h8-11H,3-7,12-17H2,1-2H3,(H,20,22)/b9-8+,11-10-
InChIKeyXUVDPRRHOXKUPG-OCBXPSTGSA-N
XLogP4.53
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(16-methoxy-16-oxohexadecyl) (2E,4E)-octadeca-2,4-dienoate
CID 19755631
methyl hexadeca-9,11-dienoate
CID 71381501
methyl (9E,11E)-hexadeca-9,11-dienoate
CID 175988172
octadec-9-enyl N-butylcarbamate
CID 91581457
methyl (9E,11E,13E)-octadeca-9,11,13-trienoate
CID 6433658
heptadecyl octadeca-9,11,13-trienoate
CID 168953218
heptyl octadeca-9,11,13-trienoate
CID 142761442
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-7-enoate
CID 5364440

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(3Z,5E)-dodeca-3,5-dienyl]carbamoyloxy]pentanoate?
The IUPAC name of methyl 5-[[(3Z,5E)-dodeca-3,5-dienyl]carbamoyloxy]pentanoate (CID 142063474) is methyl 5-[[(3Z,5E)-dodeca-3,5-dienyl]carbamoyloxy]pentanoate.
What is the SMILES notation for methyl 5-[[(3Z,5E)-dodeca-3,5-dienyl]carbamoyloxy]pentanoate?
The canonical SMILES for methyl 5-[[(3Z,5E)-dodeca-3,5-dienyl]carbamoyloxy]pentanoate is CCCCCC/C=C/C=C\CCNC(=O)OCCCCC(=O)OC.
What is the InChIKey of methyl 5-[[(3Z,5E)-dodeca-3,5-dienyl]carbamoyloxy]pentanoate?
The InChIKey is XUVDPRRHOXKUPG-OCBXPSTGSA-N. The full InChI is InChI=1S/C19H33NO4/c1-3-4-5-6-7-8-9-10-11-13-16-20-19(22)24-17-14-12-15-18(21)23-2/h8-11H,3-7,12-17H2,1-2H3,(H,20,22)/b9-8+,11-10-.
What are the key properties of methyl 5-[[(3Z,5E)-dodeca-3,5-dienyl]carbamoyloxy]pentanoate?
methyl 5-[[(3Z,5E)-dodeca-3,5-dienyl]carbamoyloxy]pentanoate has a molecular weight of 339.48 g/mol, XLogP of 4.53, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(3Z,5E)-dodeca-3,5-dienyl]carbamoyloxy]pentanoate is sourced from PubChem (CID 142063474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).