N-[(3Z,5E)-13-hydroxy-4,8,10,12,12-pentamethyl-11-oxopentadeca-3,5-dienyl]formamide

C21H37NO3 — CID 142177236

IUPACN-[(3Z,5E)-13-hydroxy-4,8,10,12,12-pentamethyl-11-oxopentadeca-3,5-dienyl]formamide
SMILESCCC(O)C(C)(C)C(=O)C(C)CC(C)C/C=C/C(C)=C\CCNC=O
InChIInChI=1S/C21H37NO3/c1-7-19(24)21(5,6)20(25)18(4)14-17(3)11-8-10-16(2)12-9-13-22-15-23/h8,10,12,15,17-19,24H,7,9,11,13-14H2,1-6H3,(H,22,23)/b10-8+,16-12-
InChIKeyNDORNDOYBLGOTG-FCLVZERKSA-N
MW351.53 g/mol
LogP4.04
Rot. Bonds13

About N-[(3Z,5E)-13-hydroxy-4,8,10,12,12-pentamethyl-11-oxopentadeca-3,5-dienyl]formamide

N-[(3Z,5E)-13-hydroxy-4,8,10,12,12-pentamethyl-11-oxopentadeca-3,5-dienyl]formamide (PubChem CID 142177236) has the molecular formula C21H37NO3 and a molecular weight of 351.53 g/mol. Its IUPAC name is N-[(3Z,5E)-13-hydroxy-4,8,10,12,12-pentamethyl-11-oxopentadeca-3,5-dienyl]formamide.

Molecular Properties

Compound NameN-[(3Z,5E)-13-hydroxy-4,8,10,12,12-pentamethyl-11-oxopentadeca-3,5-dienyl]formamide
PubChem CID142177236
Molecular FormulaC21H37NO3
Molecular Weight351.53 g/mol
Exact Mass351.28
IUPAC NameN-[(3Z,5E)-13-hydroxy-4,8,10,12,12-pentamethyl-11-oxopentadeca-3,5-dienyl]formamide
SMILESCCC(O)C(C)(C)C(=O)C(C)CC(C)C/C=C/C(C)=C\CCNC=O
InChIInChI=1S/C21H37NO3/c1-7-19(24)21(5,6)20(25)18(4)14-17(3)11-8-10-16(2)12-9-13-22-15-23/h8,10,12,15,17-19,24H,7,9,11,13-14H2,1-6H3,(H,22,23)/b10-8+,16-12-
InChIKeyNDORNDOYBLGOTG-FCLVZERKSA-N
XLogP4.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.53
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4Z,6Z,8E)-3-hydroxy-N-(6-hydroxy-7-methylnonyl)-2,2,4,10,11-pentamethyldodeca-4,6,8,10-tetraenamide
CID 58914662
(4S,7R,8S,9S,11E,13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione
CID 142177233
ethane;3-hydroxy-4,4,6,8,12-pentamethyl-15-(methylamino)-5-oxopentadecanal;N-methylmethanamine;(6E,8Z)-7-methyl-4-methylidenedeca-1,6,8-triene
CID 142247804
12-[(1Z,4Z)-deca-1,4-dienyl]-2-hydroxy-1,13-dimethyl-4-azabicyclo[9.4.0]pentadeca-11,14-dien-5-one;ethane
CID 143858819
(4Z,6Z,8E)-3-hydroxy-N-(6-hydroxy-7-methyloctyl)-2,2,4,10,11-pentamethyldodeca-4,6,8,10-tetraenamide
CID 58586118
(11E,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione
CID 142177217
(4S,9S,11E,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione
CID 142177224
(11E,13Z)-4-hydroxy-5,5,7,9,13,15-hexamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione
CID 142177270
(10E,12Z)-3-hydroxy-4,4,6,8,12-pentamethyl-15-(methylamino)-5-oxopentadeca-10,12-dienal
CID 142177274
(13Z,15S)-4-hydroxy-5,5,7,9,13,15-hexamethyl-1-azacyclohexadec-13-ene-2,6-dione
CID 142247799
(13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione
CID 142247820
12-[(1Z,4Z)-deca-1,4-dienyl]-2-hydroxy-1,13-dimethyl-4-azabicyclo[9.4.0]pentadeca-11,14-dien-5-one
CID 143858820

Frequently Asked Questions

What is the IUPAC name of N-[(3Z,5E)-13-hydroxy-4,8,10,12,12-pentamethyl-11-oxopentadeca-3,5-dienyl]formamide?
The IUPAC name of N-[(3Z,5E)-13-hydroxy-4,8,10,12,12-pentamethyl-11-oxopentadeca-3,5-dienyl]formamide (CID 142177236) is N-[(3Z,5E)-13-hydroxy-4,8,10,12,12-pentamethyl-11-oxopentadeca-3,5-dienyl]formamide.
What is the SMILES notation for N-[(3Z,5E)-13-hydroxy-4,8,10,12,12-pentamethyl-11-oxopentadeca-3,5-dienyl]formamide?
The canonical SMILES for N-[(3Z,5E)-13-hydroxy-4,8,10,12,12-pentamethyl-11-oxopentadeca-3,5-dienyl]formamide is CCC(O)C(C)(C)C(=O)C(C)CC(C)C/C=C/C(C)=C\CCNC=O.
What is the InChIKey of N-[(3Z,5E)-13-hydroxy-4,8,10,12,12-pentamethyl-11-oxopentadeca-3,5-dienyl]formamide?
The InChIKey is NDORNDOYBLGOTG-FCLVZERKSA-N. The full InChI is InChI=1S/C21H37NO3/c1-7-19(24)21(5,6)20(25)18(4)14-17(3)11-8-10-16(2)12-9-13-22-15-23/h8,10,12,15,17-19,24H,7,9,11,13-14H2,1-6H3,(H,22,23)/b10-8+,16-12-.
What are the key properties of N-[(3Z,5E)-13-hydroxy-4,8,10,12,12-pentamethyl-11-oxopentadeca-3,5-dienyl]formamide?
N-[(3Z,5E)-13-hydroxy-4,8,10,12,12-pentamethyl-11-oxopentadeca-3,5-dienyl]formamide has a molecular weight of 351.53 g/mol, XLogP of 4.04, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z,5E)-13-hydroxy-4,8,10,12,12-pentamethyl-11-oxopentadeca-3,5-dienyl]formamide is sourced from PubChem (CID 142177236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).