2-[3-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-hydroxyphenyl]acetic acid

C28H35NO4 — CID 87584664

IUPAC2-[3-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-hydroxyphenyl]acetic acid
SMILESCC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)Nc1cc(CC(=O)O)ccc1O
InChIInChI=1S/C28H35NO4/c1-19(11-13-23-21(3)10-7-15-28(23,4)5)8-6-9-20(2)16-26(31)29-24-17-22(18-27(32)33)12-14-25(24)30/h6,8-9,11-14,16-17,30H,7,10,15,18H2,1-5H3,(H,29,31)(H,32,33)
InChIKeyQNWDIKWLLYWCGQ-UHFFFAOYSA-N
MW449.59 g/mol
LogP6.49
Rot. Bonds8

About 2-[3-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-hydroxyphenyl]acetic acid

2-[3-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-hydroxyphenyl]acetic acid (PubChem CID 87584664) has the molecular formula C28H35NO4 and a molecular weight of 449.59 g/mol. Its IUPAC name is 2-[3-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-hydroxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-hydroxyphenyl]acetic acid
PubChem CID87584664
Molecular FormulaC28H35NO4
Molecular Weight449.59 g/mol
Exact Mass449.26
IUPAC Name2-[3-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-hydroxyphenyl]acetic acid
SMILESCC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)Nc1cc(CC(=O)O)ccc1O
InChIInChI=1S/C28H35NO4/c1-19(11-13-23-21(3)10-7-15-28(23,4)5)8-6-9-20(2)16-26(31)29-24-17-22(18-27(32)33)12-14-25(24)30/h6,8-9,11-14,16-17,30H,7,10,15,18H2,1-5H3,(H,29,31)(H,32,33)
InChIKeyQNWDIKWLLYWCGQ-UHFFFAOYSA-N
XLogP6.49
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.59
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E,6E,8E)-N-(5-tert-butyl-2-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 23434908
N-[2-hydroxy-5-(trifluoromethyl)phenyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 75067535
N-(4-hydroxynaphthalen-1-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 87584620
(2E,4E,6E,8E)-N-(2-chloro-4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 23434906
N-(3-chloro-4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 85435595
2-[2-[[(2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl]butanoic acid
CID 173212510
4-[2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl]-2-oxobutanoic acid
CID 10141283
3-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]propanoic acid
CID 74932355
N-(2-methoxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 87746461
2-[2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl]-3-hydroxybutanoic acid
CID 154090560
2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-(trifluoromethyl)benzoic acid
CID 44552929
(2E,4E,6E,8E)-N-(4-aminophenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 23434925

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-hydroxyphenyl]acetic acid?
The IUPAC name of 2-[3-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-hydroxyphenyl]acetic acid (CID 87584664) is 2-[3-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-hydroxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-hydroxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-hydroxyphenyl]acetic acid is CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)Nc1cc(CC(=O)O)ccc1O.
What is the InChIKey of 2-[3-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-hydroxyphenyl]acetic acid?
The InChIKey is QNWDIKWLLYWCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO4/c1-19(11-13-23-21(3)10-7-15-28(23,4)5)8-6-9-20(2)16-26(31)29-24-17-22(18-27(32)33)12-14-25(24)30/h6,8-9,11-14,16-17,30H,7,10,15,18H2,1-5H3,(H,29,31)(H,32,33).
What are the key properties of 2-[3-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-hydroxyphenyl]acetic acid?
2-[3-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-hydroxyphenyl]acetic acid has a molecular weight of 449.59 g/mol, XLogP of 6.49, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-hydroxyphenyl]acetic acid is sourced from PubChem (CID 87584664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).