3,7-dimethylocta-1,6-dien-3-yl (E)-3-(4-amino-2-hydroxyphenyl)prop-2-enoate

C19H25NO3 — CID 142220653

IUPAC3,7-dimethylocta-1,6-dien-3-yl (E)-3-(4-amino-2-hydroxyphenyl)prop-2-enoate
SMILESC=CC(C)(CCC=C(C)C)OC(=O)/C=C/c1ccc(N)cc1O
InChIInChI=1S/C19H25NO3/c1-5-19(4,12-6-7-14(2)3)23-18(22)11-9-15-8-10-16(20)13-17(15)21/h5,7-11,13,21H,1,6,12,20H2,2-4H3/b11-9+
InChIKeyRPLVBNFQUCLSCS-PKNBQFBNSA-N
MW315.41 g/mol
LogP4.22
Rot. Bonds7

About 3,7-dimethylocta-1,6-dien-3-yl (E)-3-(4-amino-2-hydroxyphenyl)prop-2-enoate

3,7-dimethylocta-1,6-dien-3-yl (E)-3-(4-amino-2-hydroxyphenyl)prop-2-enoate (PubChem CID 142220653) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is 3,7-dimethylocta-1,6-dien-3-yl (E)-3-(4-amino-2-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name3,7-dimethylocta-1,6-dien-3-yl (E)-3-(4-amino-2-hydroxyphenyl)prop-2-enoate
PubChem CID142220653
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name3,7-dimethylocta-1,6-dien-3-yl (E)-3-(4-amino-2-hydroxyphenyl)prop-2-enoate
SMILESC=CC(C)(CCC=C(C)C)OC(=O)/C=C/c1ccc(N)cc1O
InChIInChI=1S/C19H25NO3/c1-5-19(4,12-6-7-14(2)3)23-18(22)11-9-15-8-10-16(20)13-17(15)21/h5,7-11,13,21H,1,6,12,20H2,2-4H3/b11-9+
InChIKeyRPLVBNFQUCLSCS-PKNBQFBNSA-N
XLogP4.22
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-3,7-dimethylocta-1,6-dien-3-yl] (Z)-3-phenylprop-2-enoate
CID 25021844
3,7-dimethylocta-1,6-dien-3-yl 4-hydroxy-3-methoxybenzoate
CID 175228743
3,7-dimethylocta-1,6-dien-3-yl 4-fluorobenzoate
CID 110178384
(E)-3-(4-amino-2-hydroxyphenyl)prop-2-enamide
CID 21184788
3-O-(3,7-dimethylocta-1,6-dien-3-yl) 1-O-methyl propanedioate
CID 564469
acetic acid;3-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,7-dimethylocta-1,6-diene
CID 174957070
tert-butyl 3-[2-hydroxy-4-(methoxymethoxy)phenyl]prop-2-enoate
CID 139988139
[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] 2-methylpropanoate
CID 25021984
[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] 2-methylpropanoate
CID 5363453
tert-butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 44571369
3,7-dimethyloct-6-enyl (E)-3-(2-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 68597070
3,7-dimethylocta-1,6-dien-3-yl 3,4,4-trichlorobut-3-enoate
CID 71378030

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylocta-1,6-dien-3-yl (E)-3-(4-amino-2-hydroxyphenyl)prop-2-enoate?
The IUPAC name of 3,7-dimethylocta-1,6-dien-3-yl (E)-3-(4-amino-2-hydroxyphenyl)prop-2-enoate (CID 142220653) is 3,7-dimethylocta-1,6-dien-3-yl (E)-3-(4-amino-2-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for 3,7-dimethylocta-1,6-dien-3-yl (E)-3-(4-amino-2-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for 3,7-dimethylocta-1,6-dien-3-yl (E)-3-(4-amino-2-hydroxyphenyl)prop-2-enoate is C=CC(C)(CCC=C(C)C)OC(=O)/C=C/c1ccc(N)cc1O.
What is the InChIKey of 3,7-dimethylocta-1,6-dien-3-yl (E)-3-(4-amino-2-hydroxyphenyl)prop-2-enoate?
The InChIKey is RPLVBNFQUCLSCS-PKNBQFBNSA-N. The full InChI is InChI=1S/C19H25NO3/c1-5-19(4,12-6-7-14(2)3)23-18(22)11-9-15-8-10-16(20)13-17(15)21/h5,7-11,13,21H,1,6,12,20H2,2-4H3/b11-9+.
What are the key properties of 3,7-dimethylocta-1,6-dien-3-yl (E)-3-(4-amino-2-hydroxyphenyl)prop-2-enoate?
3,7-dimethylocta-1,6-dien-3-yl (E)-3-(4-amino-2-hydroxyphenyl)prop-2-enoate has a molecular weight of 315.41 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylocta-1,6-dien-3-yl (E)-3-(4-amino-2-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 142220653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).