[4-(3-cyclohepta-1,3,6-trien-1-ylheptan-3-yl)cyclohepta-1,3,5-trien-1-yl] acetate

C23H30O2 — CID 143461762

IUPAC[4-(3-cyclohepta-1,3,6-trien-1-ylheptan-3-yl)cyclohepta-1,3,5-trien-1-yl] acetate
SMILESCCCCC(CC)(C1=CC=CCC=C1)C1=CC=C(OC(C)=O)CC=C1
InChIInChI=1S/C23H30O2/c1-4-6-18-23(5-2,20-12-9-7-8-10-13-20)21-14-11-15-22(17-16-21)25-19(3)24/h7,9-14,16-17H,4-6,8,15,18H2,1-3H3
InChIKeyMNPORQLTLPRAHH-UHFFFAOYSA-N
MW338.49 g/mol
LogP6.35
Rot. Bonds7

About [4-(3-cyclohepta-1,3,6-trien-1-ylheptan-3-yl)cyclohepta-1,3,5-trien-1-yl] acetate

[4-(3-cyclohepta-1,3,6-trien-1-ylheptan-3-yl)cyclohepta-1,3,5-trien-1-yl] acetate (PubChem CID 143461762) has the molecular formula C23H30O2 and a molecular weight of 338.49 g/mol. Its IUPAC name is [4-(3-cyclohepta-1,3,6-trien-1-ylheptan-3-yl)cyclohepta-1,3,5-trien-1-yl] acetate.

Molecular Properties

Compound Name[4-(3-cyclohepta-1,3,6-trien-1-ylheptan-3-yl)cyclohepta-1,3,5-trien-1-yl] acetate
PubChem CID143461762
Molecular FormulaC23H30O2
Molecular Weight338.49 g/mol
Exact Mass338.22
IUPAC Name[4-(3-cyclohepta-1,3,6-trien-1-ylheptan-3-yl)cyclohepta-1,3,5-trien-1-yl] acetate
SMILESCCCCC(CC)(C1=CC=CCC=C1)C1=CC=C(OC(C)=O)CC=C1
InChIInChI=1S/C23H30O2/c1-4-6-18-23(5-2,20-12-9-7-8-10-13-20)21-14-11-15-22(17-16-21)25-19(3)24/h7,9-14,16-17H,4-6,8,15,18H2,1-3H3
InChIKeyMNPORQLTLPRAHH-UHFFFAOYSA-N
XLogP6.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (E)-2-[(1-amino-3-cyclohepta-1,3,6-trien-1-yl-3-ethylhexylidene)amino]-3,4-dihydroxybut-2-enoate
CID 144568018
N-cyclohepta-1,3,6-trien-1-yl-N-(2-methylbutan-2-yl)propanamide
CID 153346824
(4Z,6E)-6-cyclohepta-1,3,6-trien-1-yloxynona-4,6,8-trien-2-one
CID 144963288
[(5S)-5-pentanoylcyclohexa-1,3-dien-1-yl] acetate
CID 134899734
dicyclopenta-1,3-dien-1-yl (E)-but-2-enedioate
CID 18347223
ethane;3-ethoxycyclohepta-1,3,5-triene
CID 142833212
(4-acetyloxy-2,5-dibutoxyphenyl) acetate
CID 101485815
3,3-di(cyclopenta-1,3-dien-1-yloxy)-2-methylidenepentanoic acid
CID 70018832
4-[(7-methylcyclohepta-1,3-dien-1-yl)methyl]octan-4-ol
CID 91611059
dihexyl cyclohepta-2,4,7-triene-1,2-dicarboxylate
CID 66809346
[2-acetyloxy-4-(3-methylhexan-3-yl)phenyl] acetate
CID 146324453
(11-acetyloxy-1,4,5,8,9,12-hexadeuterio-3,6,7,10-tetrapentoxytriphenylen-2-yl) acetate
CID 101404156

Frequently Asked Questions

What is the IUPAC name of [4-(3-cyclohepta-1,3,6-trien-1-ylheptan-3-yl)cyclohepta-1,3,5-trien-1-yl] acetate?
The IUPAC name of [4-(3-cyclohepta-1,3,6-trien-1-ylheptan-3-yl)cyclohepta-1,3,5-trien-1-yl] acetate (CID 143461762) is [4-(3-cyclohepta-1,3,6-trien-1-ylheptan-3-yl)cyclohepta-1,3,5-trien-1-yl] acetate.
What is the SMILES notation for [4-(3-cyclohepta-1,3,6-trien-1-ylheptan-3-yl)cyclohepta-1,3,5-trien-1-yl] acetate?
The canonical SMILES for [4-(3-cyclohepta-1,3,6-trien-1-ylheptan-3-yl)cyclohepta-1,3,5-trien-1-yl] acetate is CCCCC(CC)(C1=CC=CCC=C1)C1=CC=C(OC(C)=O)CC=C1.
What is the InChIKey of [4-(3-cyclohepta-1,3,6-trien-1-ylheptan-3-yl)cyclohepta-1,3,5-trien-1-yl] acetate?
The InChIKey is MNPORQLTLPRAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O2/c1-4-6-18-23(5-2,20-12-9-7-8-10-13-20)21-14-11-15-22(17-16-21)25-19(3)24/h7,9-14,16-17H,4-6,8,15,18H2,1-3H3.
What are the key properties of [4-(3-cyclohepta-1,3,6-trien-1-ylheptan-3-yl)cyclohepta-1,3,5-trien-1-yl] acetate?
[4-(3-cyclohepta-1,3,6-trien-1-ylheptan-3-yl)cyclohepta-1,3,5-trien-1-yl] acetate has a molecular weight of 338.49 g/mol, XLogP of 6.35, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-cyclohepta-1,3,6-trien-1-ylheptan-3-yl)cyclohepta-1,3,5-trien-1-yl] acetate is sourced from PubChem (CID 143461762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).