3-[(4S)-4-heptoxycyclohexa-1,5-dien-1-yl]propanal

C16H26O2 — CID 89216155

IUPAC3-[(4S)-4-heptoxycyclohexa-1,5-dien-1-yl]propanal
SMILESCCCCCCCO[C@@H]1C=CC(CCC=O)=CC1
InChIInChI=1S/C16H26O2/c1-2-3-4-5-6-14-18-16-11-9-15(10-12-16)8-7-13-17/h9-11,13,16H,2-8,12,14H2,1H3/t16-/m1/s1
InChIKeyXMNUTIJCXZIOLT-MRXNPFEDSA-N
MW250.38 g/mol
LogP4.21
Rot. Bonds10

About 3-[(4S)-4-heptoxycyclohexa-1,5-dien-1-yl]propanal

3-[(4S)-4-heptoxycyclohexa-1,5-dien-1-yl]propanal (PubChem CID 89216155) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 3-[(4S)-4-heptoxycyclohexa-1,5-dien-1-yl]propanal.

Molecular Properties

Compound Name3-[(4S)-4-heptoxycyclohexa-1,5-dien-1-yl]propanal
PubChem CID89216155
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name3-[(4S)-4-heptoxycyclohexa-1,5-dien-1-yl]propanal
SMILESCCCCCCCO[C@@H]1C=CC(CCC=O)=CC1
InChIInChI=1S/C16H26O2/c1-2-3-4-5-6-14-18-16-11-9-15(10-12-16)8-7-13-17/h9-11,13,16H,2-8,12,14H2,1H3/t16-/m1/s1
InChIKeyXMNUTIJCXZIOLT-MRXNPFEDSA-N
XLogP4.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-4-heptoxycyclohexa-1,5-dien-1-yl]propanal?
The IUPAC name of 3-[(4S)-4-heptoxycyclohexa-1,5-dien-1-yl]propanal (CID 89216155) is 3-[(4S)-4-heptoxycyclohexa-1,5-dien-1-yl]propanal.
What is the SMILES notation for 3-[(4S)-4-heptoxycyclohexa-1,5-dien-1-yl]propanal?
The canonical SMILES for 3-[(4S)-4-heptoxycyclohexa-1,5-dien-1-yl]propanal is CCCCCCCO[C@@H]1C=CC(CCC=O)=CC1.
What is the InChIKey of 3-[(4S)-4-heptoxycyclohexa-1,5-dien-1-yl]propanal?
The InChIKey is XMNUTIJCXZIOLT-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H26O2/c1-2-3-4-5-6-14-18-16-11-9-15(10-12-16)8-7-13-17/h9-11,13,16H,2-8,12,14H2,1H3/t16-/m1/s1.
What are the key properties of 3-[(4S)-4-heptoxycyclohexa-1,5-dien-1-yl]propanal?
3-[(4S)-4-heptoxycyclohexa-1,5-dien-1-yl]propanal has a molecular weight of 250.38 g/mol, XLogP of 4.21, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-4-heptoxycyclohexa-1,5-dien-1-yl]propanal is sourced from PubChem (CID 89216155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).