7-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]phenyl]-3-ethylnona-4,6-dien-3-ol

C27H36O3 — CID 54086470

IUPAC7-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]phenyl]-3-ethylnona-4,6-dien-3-ol
SMILESCCC(=CC=CC(O)(CC)CC)c1cccc(CCc2ccc(CO)c(CO)c2)c1
InChIInChI=1S/C27H36O3/c1-4-23(11-8-16-27(30,5-2)6-3)24-10-7-9-21(17-24)12-13-22-14-15-25(19-28)26(18-22)20-29/h7-11,14-18,28-30H,4-6,12-13,19-20H2,1-3H3
InChIKeyMQVQVTPMLKHAJK-UHFFFAOYSA-N
MW408.58 g/mol
LogP5.36
Rot. Bonds11

About 7-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]phenyl]-3-ethylnona-4,6-dien-3-ol

7-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]phenyl]-3-ethylnona-4,6-dien-3-ol (PubChem CID 54086470) has the molecular formula C27H36O3 and a molecular weight of 408.58 g/mol. Its IUPAC name is 7-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]phenyl]-3-ethylnona-4,6-dien-3-ol.

Molecular Properties

Compound Name7-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]phenyl]-3-ethylnona-4,6-dien-3-ol
PubChem CID54086470
Molecular FormulaC27H36O3
Molecular Weight408.58 g/mol
Exact Mass408.27
IUPAC Name7-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]phenyl]-3-ethylnona-4,6-dien-3-ol
SMILESCCC(=CC=CC(O)(CC)CC)c1cccc(CCc2ccc(CO)c(CO)c2)c1
InChIInChI=1S/C27H36O3/c1-4-23(11-8-16-27(30,5-2)6-3)24-10-7-9-21(17-24)12-13-22-14-15-25(19-28)26(18-22)20-29/h7-11,14-18,28-30H,4-6,12-13,19-20H2,1-3H3
InChIKeyMQVQVTPMLKHAJK-UHFFFAOYSA-N
XLogP5.36
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]phenyl]-3-ethylnona-4,6-dien-3-ol?
The IUPAC name of 7-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]phenyl]-3-ethylnona-4,6-dien-3-ol (CID 54086470) is 7-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]phenyl]-3-ethylnona-4,6-dien-3-ol.
What is the SMILES notation for 7-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]phenyl]-3-ethylnona-4,6-dien-3-ol?
The canonical SMILES for 7-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]phenyl]-3-ethylnona-4,6-dien-3-ol is CCC(=CC=CC(O)(CC)CC)c1cccc(CCc2ccc(CO)c(CO)c2)c1.
What is the InChIKey of 7-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]phenyl]-3-ethylnona-4,6-dien-3-ol?
The InChIKey is MQVQVTPMLKHAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O3/c1-4-23(11-8-16-27(30,5-2)6-3)24-10-7-9-21(17-24)12-13-22-14-15-25(19-28)26(18-22)20-29/h7-11,14-18,28-30H,4-6,12-13,19-20H2,1-3H3.
What are the key properties of 7-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]phenyl]-3-ethylnona-4,6-dien-3-ol?
7-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]phenyl]-3-ethylnona-4,6-dien-3-ol has a molecular weight of 408.58 g/mol, XLogP of 5.36, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]phenyl]-3-ethylnona-4,6-dien-3-ol is sourced from PubChem (CID 54086470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).