(2E,4E,6Z)-7-(7-methoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-3-methylnona-2,4,6-trienoic acid

C25H32O4 — CID 20779618

IUPAC(2E,4E,6Z)-7-(7-methoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-3-methylnona-2,4,6-trienoic acid
SMILESCC/C(=C/C=C/C(C)=C/C(=O)O)c1cc2c(cc1OC)OC(C)(C)C=C2C(C)C
InChIInChI=1S/C25H32O4/c1-8-18(11-9-10-17(4)12-24(26)27)19-13-20-21(16(2)3)15-25(5,6)29-23(20)14-22(19)28-7/h9-16H,8H2,1-7H3,(H,26,27)/b10-9+,17-12+,18-11-
InChIKeyXHEFCHGOTNDLLK-IXGCMVFISA-N
MW396.53 g/mol
LogP6.29
Rot. Bonds7

About (2E,4E,6Z)-7-(7-methoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-3-methylnona-2,4,6-trienoic acid

(2E,4E,6Z)-7-(7-methoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-3-methylnona-2,4,6-trienoic acid (PubChem CID 20779618) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is (2E,4E,6Z)-7-(7-methoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-3-methylnona-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6Z)-7-(7-methoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-3-methylnona-2,4,6-trienoic acid
PubChem CID20779618
Molecular FormulaC25H32O4
Molecular Weight396.53 g/mol
Exact Mass396.23
IUPAC Name(2E,4E,6Z)-7-(7-methoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-3-methylnona-2,4,6-trienoic acid
SMILESCC/C(=C/C=C/C(C)=C/C(=O)O)c1cc2c(cc1OC)OC(C)(C)C=C2C(C)C
InChIInChI=1S/C25H32O4/c1-8-18(11-9-10-17(4)12-24(26)27)19-13-20-21(16(2)3)15-25(5,6)29-23(20)14-22(19)28-7/h9-16H,8H2,1-7H3,(H,26,27)/b10-9+,17-12+,18-11-
InChIKeyXHEFCHGOTNDLLK-IXGCMVFISA-N
XLogP6.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

ethyl (2E,4E,6E)-7-(2,2-dimethyl-4-propan-2-yl-7-propoxychromen-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate
CID 86759709
(E)-3-(7-ethoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-2-fluorobut-2-en-1-ol
CID 22490831
7-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-methylocta-2,4,6-trienoic acid
CID 54366013
ethyl (2E,4E,6E)-7-(4-tert-butyl-7-methoxy-2,2-dimethylchromen-6-yl)-6-fluoro-3-methylnona-2,4,6-trienoate
CID 87989705
5-(5-hydroxy-2-methoxyphenyl)hepta-2,4-dienoic acid
CID 73413850
(2E,4E,6Z)-7-(3,5-ditert-butylphenyl)-3-methylnona-2,4,6-trienoic acid
CID 18705081
(2E,4E,6Z)-7-(7-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)-3-methylocta-2,4,6-trienoic acid
CID 88786097
5-(4-methoxyphenyl)hepta-2,4-dienoic acid
CID 54040855
ethyl (2E,4E,6E)-7-(8-chloro-7-ethoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate
CID 87973012
3,7-dimethyl-9-(2,3,6-triethyl-4-methoxyphenyl)nona-2,4,6,8-tetraenoic acid
CID 154445515
(2E,4E)-5-(2-methoxy-4-propan-2-ylphenyl)hexa-2,4-dienoic acid
CID 116822546
(4E,6Z)-7-(4-methoxyphenyl)-3-methylocta-2,4,6-trienoic acid
CID 173292935

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6Z)-7-(7-methoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-3-methylnona-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6Z)-7-(7-methoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-3-methylnona-2,4,6-trienoic acid (CID 20779618) is (2E,4E,6Z)-7-(7-methoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-3-methylnona-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6Z)-7-(7-methoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-3-methylnona-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6Z)-7-(7-methoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-3-methylnona-2,4,6-trienoic acid is CC/C(=C/C=C/C(C)=C/C(=O)O)c1cc2c(cc1OC)OC(C)(C)C=C2C(C)C.
What is the InChIKey of (2E,4E,6Z)-7-(7-methoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-3-methylnona-2,4,6-trienoic acid?
The InChIKey is XHEFCHGOTNDLLK-IXGCMVFISA-N. The full InChI is InChI=1S/C25H32O4/c1-8-18(11-9-10-17(4)12-24(26)27)19-13-20-21(16(2)3)15-25(5,6)29-23(20)14-22(19)28-7/h9-16H,8H2,1-7H3,(H,26,27)/b10-9+,17-12+,18-11-.
What are the key properties of (2E,4E,6Z)-7-(7-methoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-3-methylnona-2,4,6-trienoic acid?
(2E,4E,6Z)-7-(7-methoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-3-methylnona-2,4,6-trienoic acid has a molecular weight of 396.53 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6Z)-7-(7-methoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-3-methylnona-2,4,6-trienoic acid is sourced from PubChem (CID 20779618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).